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Sample records for chemical exchange protein-ligand

  1. Mapping Protein-Ligand Interactions with Proteolytic Fragmentation, Hydrogen/Deuterium Exchange-Mass Spectrometry.

    Science.gov (United States)

    Gallagher, Elyssia S; Hudgens, Jeffrey W

    2016-01-01

    Biological processes are the result of noncovalent, protein-ligand interactions, where the ligands range from small organic and inorganic molecules to lipids, nucleic acids, peptides, and proteins. Amide groups within proteins constantly exchange protons with water. When immersed in heavy water (D2O), mass spectrometry (MS) can measure the change of mass associated with the hydrogen to deuterium exchange (HDX). Protein-ligand interactions modify the hydrogen exchange rates of amide protons, and the measurement of the amide exchange rates can provide rich information regarding the dynamical structure of the protein-ligand complex. This chapter describes a protocol for conducting bottom-up, continuous uptake, proteolytic fragmentation HDX-MS experiments that can help identify and map the interacting peptides of a protein-ligand interface. This tutorial outlines the fundamental theory governing hydrogen exchange; provides practical information regarding the preparation of protein samples and solutions; and describes the exchange reaction, reaction quenching, enzymatic digestion, chromatographic separation, and peptide analysis by MS. Tables list representative combinations of fluidic components used by HDX-MS researchers and summarize the available HDX-MS analysis software packages. Additionally, two HDX-MS case studies are used to illustrate protein-ligand interactions involving: (1) a continuous sequence of interacting residues and (2) a set of discontinuously numbered residues, residing spatially near each other.

  2. Protein-Ligand Binding Potential of Mean Force Calculations with Hamiltonian Replica Exchange on Alchemical Interaction Grids

    CERN Document Server

    Minh, David D L

    2015-01-01

    A binding potential of mean force (BPMF) is a free energy of noncovalent association in which one binding partner is flexible and the other is rigid. I have developed a method to calculate BPMFs for protein-ligand systems. The method is based on replica exchange sampling from multiple thermodynamic states at different temperatures and protein-ligand interaction strengths. Protein-ligand interactions are represented by interpolating precomputed electrostatic and van der Waals grids. Using a simple estimator for thermodynamic length, thermodynamic states are initialized at approximately equal intervals. The method is demonstrated on the Astex diverse set, a database of 85 protein-ligand complexes relevant to pharmacy or agriculture. Fifteen independent simulations of each complex were started using poses from crystallography, docking, or the lowest-energy pose observed in the other simulations. Benchmark simulations completed within three days on a single processor. Overall, protocols initialized using the ther...

  3. Chemical exchange program analysis.

    Energy Technology Data Exchange (ETDEWEB)

    Waffelaert, Pascale

    2007-09-01

    As part of its EMS, Sandia performs an annual environmental aspects/impacts analysis. The purpose of this analysis is to identify the environmental aspects associated with Sandia's activities, products, and services and the potential environmental impacts associated with those aspects. Division and environmental programs established objectives and targets based on the environmental aspects associated with their operations. In 2007 the most significant aspect identified was Hazardous Materials (Use and Storage). The objective for Hazardous Materials (Use and Storage) was to improve chemical handling, storage, and on-site movement of hazardous materials. One of the targets supporting this objective was to develop an effective chemical exchange program, making a business case for it in FY07, and fully implementing a comprehensive chemical exchange program in FY08. A Chemical Exchange Program (CEP) team was formed to implement this target. The team consists of representatives from the Chemical Information System (CIS), Pollution Prevention (P2), the HWMF, Procurement and the Environmental Management System (EMS). The CEP Team performed benchmarking and conducted a life-cycle analysis of the current management of chemicals at SNL/NM and compared it to Chemical Exchange alternatives. Those alternatives are as follows: (1) Revive the 'Virtual' Chemical Exchange Program; (2) Re-implement a 'Physical' Chemical Exchange Program using a Chemical Information System; and (3) Transition to a Chemical Management Services System. The analysis and benchmarking study shows that the present management of chemicals at SNL/NM is significantly disjointed and a life-cycle or 'Cradle-to-Grave' approach to chemical management is needed. This approach must consider the purchasing and maintenance costs as well as the cost of ultimate disposal of the chemicals and materials. A chemical exchange is needed as a mechanism to re-apply chemicals on site. This

  4. Heat Exchanger Lab for Chemical Engineering Undergraduates

    Science.gov (United States)

    Rajala, Jonathan W.; Evans, Edward A.; Chase, George G.

    2015-01-01

    Third year chemical engineering undergraduate students at The University of Akron designed and fabricated a heat exchanger for a stirred tank as part of a Chemical Engineering Laboratory course. The heat exchanger portion of this course was three weeks of the fifteen week long semester. Students applied concepts of scale-up and dimensional…

  5. Contamination weeping: A chemical ion exchange model

    International Nuclear Information System (INIS)

    Experiments have been conducted to determine the applicability of a chemical ion-exchange model to characterize the problem of nuclear fuel transportation cask contamination and release (''weeping''). Surface charge characteristics of Cr2O3 and stainless steel (304) powders have been measured to determine the potential for ion exchange at metal oxide -- aqueous interfaces. The solubility of pool contaminant Co and Cs electrolytes at varying pH and the adsorption characteristics of these ions on Cr2O3 and stainless steel powders in aqueous slurries have been studied. Experiments show that Co ions do reversibly adsorb on these powder surfaces and, more specifically, that adsorption occurs in the nominal pH range (pH = 4--6) of a boric acid-moderated spent fuel pool. Desorption has been demonstrated to occur at pH ≤ 3. Cs ions also have been shown to have an affinity for these surfaces although the reversibility of Cs+ bonding by H+ ion exchange has not been fully demonstrated. These results have significant implications for effective decontamination and coating processes used on nuclear fuel transportation casks. 9 refs., 5 figs., 1 tab

  6. Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes

    OpenAIRE

    Bietz, Stefan; Urbaczek, Sascha; Schulz, Benjamin; Rarey, Matthias

    2014-01-01

    The calculation of hydrogen positions is a common preprocessing step when working with crystal structures of protein-ligand complexes. An explicit description of hydrogen atoms is generally needed in order to analyze the binding mode of particular ligands or to calculate the associated binding energies. Due to the large number of degrees of freedom resulting from different chemical moieties and the high degree of mutual dependence this problem is anything but trivial. In addition to an effici...

  7. Synthesizing Novel Anthraquinone Natural Product-Like Compounds to Investigate Protein-Ligand Interactions in Both an in Vitro and in Vivo Assay: An Integrated Research-Based Third-Year Chemical Biology Laboratory Course

    Science.gov (United States)

    McKenzie, Nancy; McNulty, James; McLeod, David; McFadden, Meghan; Balachandran, Naresh

    2012-01-01

    A new undergraduate program in chemical biology was launched in 2008 to provide a unique learning experience for those students interested in this interdisciplinary science. An innovative undergraduate chemical biology laboratory course at the third-year level was developed as a key component of the curriculum. The laboratory course introduces…

  8. Comparison of molecular mechanics, semi-empirical quantum mechanical, and density functional theory methods for scoring protein-ligand interactions.

    Science.gov (United States)

    Yilmazer, Nusret Duygu; Korth, Martin

    2013-07-11

    Correctly ranking protein-ligand interactions with respect to overall free energy of binding is a grand challenge for virtual drug design. Here we compare the performance of various quantum chemical approaches for tackling this so-called "scoring" problem. Relying on systematically generated benchmark sets of large protein/ligand model complexes based on the PDBbind database, we show that the performance depends first of all on the general level of theory. Comparing classical molecular mechanics (MM), semiempirical quantum mechanical (SQM), and density functional theory (DFT) based methods, we find that enhanced SQM approaches perform very similar to DFT methods and substantially different from MM potentials. PMID:23758433

  9. Steered molecular dynamics simulations of protein-ligand interactions

    Institute of Scientific and Technical Information of China (English)

    XU; Yechun; SHEN; Jianhua; LUO; Xiaomin; SHEN; Xu; CHEN; Ka

    2004-01-01

    Studies of protein-ligand interactions are helpful to elucidating the mechanisms of ligands, providing clues for rational drug design. The currently developed steered molecular dynamics (SMD) is a complementary approach to experimental techniques in investigating the biochemical processes occurring at microsecond or second time scale, thus SMD may provide dynamical and kinetic processes of ligand-receptor binding and unbinding, which cannot be accessed by the experimental methods. In this article, the methodology of SMD is described, and the applications of SMD simulations for obtaining dynamic insights into protein-ligand interactions are illustrated through two of our own examples. One is associated with the simulations of binding and unbinding processes between huperzine A and acetylcholinesterase, and the other is concerned with the unbinding process of α-APA from HIV-1 reverse transcriptase.

  10. Predicting protein-ligand and protein-peptide interfaces

    Science.gov (United States)

    Bertolazzi, Paola; Guerra, Concettina; Liuzzi, Giampaolo

    2014-06-01

    The paper deals with the identification of binding sites and concentrates on interactions involving small interfaces. In particular we focus our attention on two major interface types, namely protein-ligand and protein-peptide interfaces. As concerns protein-ligand binding site prediction, we classify the most interesting methods and approaches into four main categories: (a) shape-based methods, (b) alignment-based methods, (c) graph-theoretic approaches and (d) machine learning methods. Class (a) encompasses those methods which employ, in some way, geometric information about the protein surface. Methods falling into class (b) address the prediction problem as an alignment problem, i.e. finding protein-ligand atom pairs that occupy spatially equivalent positions. Graph theoretic approaches, class (c), are mainly based on the definition of a particular graph, known as the protein contact graph, and then apply some sophisticated methods from graph theory to discover subgraphs or score similarities for uncovering functional sites. The last class (d) contains those methods that are based on the learn-from-examples paradigm and that are able to take advantage of the large amount of data available on known protein-ligand pairs. As for protein-peptide interfaces, due to the often disordered nature of the regions involved in binding, shape similarity is no longer a determining factor. Then, in geometry-based methods, geometry is accounted for by providing the relative position of the atoms surrounding the peptide residues in known structures. Finally, also for protein-peptide interfaces, we present a classification of some successful machine learning methods. Indeed, they can be categorized in the way adopted to construct the learning examples. In particular, we envisage three main methods: distance functions, structure and potentials and structure alignment.

  11. CPMG sequences with enhanced sensitivity to chemical exchange

    International Nuclear Information System (INIS)

    Improved relaxation-compensated Carr-Purcell-Meiboom-Gill pulse sequences are reported for studying chemical exchange of backbone 15N nuclei. In contrast to the original methods [J. P. Loria, M. Rance, and A. G. Palmer, J. Am. Chem. Soc.121, 2331-2332 (1999)], phenomenological relaxation rate constants obtained using the new sequences do not contain contributions from 1H-1H dipole-dipole interactions. Consequently, detection and quantification of chemical exchange processes are facilitated because the relaxation rate constant in the limit of fast pulsing can be obtained independently from conventional 15N spin relaxation measurements. The advantages of the experiments are demonstrated using basic pancreatic trypsin inhibitor

  12. (15)N Heteronuclear Chemical Exchange Saturation Transfer MRI.

    Science.gov (United States)

    Zeng, Haifeng; Xu, Jiadi; Yadav, Nirbhay N; McMahon, Michael T; Harden, Bradley; Frueh, Dominique; van Zijl, Peter C M

    2016-09-01

    A two-step heteronuclear enhancement approach was combined with chemical exchange saturation transfer (CEST) to magnify (15)N MRI signal of molecules through indirect detection via water protons. Previous CEST studies have been limited to radiofrequency (rf) saturation transfer or excitation transfer employing protons. Here, the signal of (15)N is detected indirectly through the water signal by first inverting selectively protons that are scalar-coupled to (15)N in the urea molecule, followed by chemical exchange of the amide proton to bulk water. In addition to providing a small sensitivity enhancement, this approach can be used to monitor the exchange rates and thus the pH sensitivity of the participating (15)N-bound protons. PMID:27548755

  13. Stochastic Simulation of Chemical Exchange in Two Dimensional Infrared Spectroscopy

    CERN Document Server

    Sanda, F; Sanda, Frantisek; Mukamel, Shaul

    2006-01-01

    The stochastic Liouville equations are employed to investigate the combined signatures of chemical exchange (two-state-jump) and spectral diffusion (coupling to an overdamped Brownian oscillator) in the coherent response of an anharmonic vibration to three femtosecond infrared pulses. Simulations reproduce the main features recently observed in the OD stretch of phenol in benzene.

  14. The Movable Type Method Applied to Protein-Ligand Binding

    Science.gov (United States)

    Zheng, Zheng; Ucisik, Melek N.; Merz, Kenneth M.

    2013-01-01

    Accurately computing the free energy for biological processes like protein folding or protein-ligand association remains a challenging problem. Both describing the complex intermolecular forces involved and sampling the requisite configuration space make understanding these processes innately difficult. Herein, we address the sampling problem using a novel methodology we term “movable type”. Conceptually it can be understood by analogy with the evolution of printing and, hence, the name movable type. For example, a common approach to the study of protein-ligand complexation involves taking a database of intact drug-like molecules and exhaustively docking them into a binding pocket. This is reminiscent of early woodblock printing where each page had to be laboriously created prior to printing a book. However, printing evolved to an approach where a database of symbols (letters, numerals, etc.) was created and then assembled using a movable type system, which allowed for the creation of all possible combinations of symbols on a given page, thereby, revolutionizing the dissemination of knowledge. Our movable type (MT) method involves the identification of all atom pairs seen in protein-ligand complexes and then creating two databases: one with their associated pairwise distant dependent energies and another associated with the probability of how these pairs can combine in terms of bonds, angles, dihedrals and non-bonded interactions. Combining these two databases coupled with the principles of statistical mechanics allows us to accurately estimate binding free energies as well as the pose of a ligand in a receptor. This method, by its mathematical construction, samples all of configuration space of a selected region (the protein active site here) in one shot without resorting to brute force sampling schemes involving Monte Carlo, genetic algorithms or molecular dynamics simulations making the methodology extremely efficient. Importantly, this method explores the

  15. Compact, Polyvalent Mannose Quantum Dots as Sensitive, Ratiometric FRET Probes for Multivalent Protein-Ligand Interactions.

    Science.gov (United States)

    Guo, Yuan; Sakonsinsiri, Chadamas; Nehlmeier, Inga; Fascione, Martin A; Zhang, Haiyan; Wang, Weili; Pöhlmann, Stefan; Turnbull, W Bruce; Zhou, Dejian

    2016-04-01

    A highly efficient cap-exchange approach for preparing compact, dense polyvalent mannose-capped quantum dots (QDs) has been developed. The resulting QDs have been successfully used to probe multivalent interactions of HIV/Ebola receptors DC-SIGN and DC-SIGNR (collectively termed as DC-SIGN/R) using a sensitive, ratiometric Förster resonance energy transfer (FRET) assay. The QD probes specifically bind DC-SIGN, but not its closely related receptor DC-SIGNR, which is further confirmed by its specific blocking of DC-SIGN engagement with the Ebola virus glycoprotein. Tuning the QD surface mannose valency reveals that DC-SIGN binds more efficiently to densely packed mannosides. A FRET-based thermodynamic study reveals that the binding is enthalpy-driven. This work establishes QD FRET as a rapid, sensitive technique for probing structure and thermodynamics of multivalent protein-ligand interactions. PMID:26990806

  16. Cloud computing for protein-ligand binding site comparison.

    Science.gov (United States)

    Hung, Che-Lun; Hua, Guan-Jie

    2013-01-01

    The proteome-wide analysis of protein-ligand binding sites and their interactions with ligands is important in structure-based drug design and in understanding ligand cross reactivity and toxicity. The well-known and commonly used software, SMAP, has been designed for 3D ligand binding site comparison and similarity searching of a structural proteome. SMAP can also predict drug side effects and reassign existing drugs to new indications. However, the computing scale of SMAP is limited. We have developed a high availability, high performance system that expands the comparison scale of SMAP. This cloud computing service, called Cloud-PLBS, combines the SMAP and Hadoop frameworks and is deployed on a virtual cloud computing platform. To handle the vast amount of experimental data on protein-ligand binding site pairs, Cloud-PLBS exploits the MapReduce paradigm as a management and parallelizing tool. Cloud-PLBS provides a web portal and scalability through which biologists can address a wide range of computer-intensive questions in biology and drug discovery.

  17. Cloud computing for protein-ligand binding site comparison.

    Science.gov (United States)

    Hung, Che-Lun; Hua, Guan-Jie

    2013-01-01

    The proteome-wide analysis of protein-ligand binding sites and their interactions with ligands is important in structure-based drug design and in understanding ligand cross reactivity and toxicity. The well-known and commonly used software, SMAP, has been designed for 3D ligand binding site comparison and similarity searching of a structural proteome. SMAP can also predict drug side effects and reassign existing drugs to new indications. However, the computing scale of SMAP is limited. We have developed a high availability, high performance system that expands the comparison scale of SMAP. This cloud computing service, called Cloud-PLBS, combines the SMAP and Hadoop frameworks and is deployed on a virtual cloud computing platform. To handle the vast amount of experimental data on protein-ligand binding site pairs, Cloud-PLBS exploits the MapReduce paradigm as a management and parallelizing tool. Cloud-PLBS provides a web portal and scalability through which biologists can address a wide range of computer-intensive questions in biology and drug discovery. PMID:23762824

  18. Ion-exchange membranes in chemical synthesis – a review

    Directory of Open Access Journals (Sweden)

    Jaroszek Hanna

    2016-12-01

    Full Text Available The applicability of ion-exchange membranes (IEMs in chemical synthesis was discussed based on the existing literature. At first, a brief description of properties and structures of commercially available ion-exchange membranes was provided. Then, the IEM-based synthesis methods reported in the literature were summarized, and areas of their application were discussed. The methods in question, namely: membrane electrolysis, electro-electrodialysis, electrodialysis metathesis, ion-substitution electrodialysis and electrodialysis with bipolar membrane, were found to be applicable for a number of organic and inorganic syntheses and acid/base production or recovery processes, which can be conducted in aqueous and non-aqueous solvents. The number and the quality of the scientific reports found indicate a great potential for IEMs in chemical synthesis.

  19. Glucans monomer-exchange dynamics as an open chemical network

    Energy Technology Data Exchange (ETDEWEB)

    Rao, Riccardo, E-mail: riccardo.rao@uni.lu; Esposito, Massimiliano, E-mail: massimiliano.esposito@uni.lu [Complex Systems and Statistical Mechanics, Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg (Luxembourg); Lacoste, David [Laboratoire de Physico-Chimie Théorique, UMR CNRS Gulliver 7083, ESPCI - 10 rue Vauquelin, F-75231 Paris (France)

    2015-12-28

    We describe the oligosaccharides-exchange dynamics performed by the so-called D-enzymes on polysaccharides. To mimic physiological conditions, we treat this process as an open chemical network by assuming some of the polymer concentrations fixed (chemostatting). We show that three different long-time behaviors may ensue: equilibrium states, nonequilibrium steady states, and continuous growth states. We dynamically and thermodynamically characterize these states and emphasize the crucial role of conservation laws in identifying the chemostatting conditions inducing them.

  20. Glucans monomer-exchange dynamics as an open chemical network

    CERN Document Server

    Rao, Riccardo; Esposito, Massimiliano

    2015-01-01

    We describe the oligosaccharides-exchange dynamics performed by so-called D-enzymes on polysaccharides. To mimic physiological conditions, we treat this process as an open chemical network by assuming some of the polymer concentrations fixed (chemostatting). We show that three different long-time behaviors may ensue: equilibrium states, nonequilibrium steady states, and continuous growth states. We dynamically and thermodynamically characterize these states and emphasize the crucial role of conservation laws in identifying the chemostatting conditions inducing them.

  1. Separation of the isotopes of boron by chemical exchange reactions

    Energy Technology Data Exchange (ETDEWEB)

    McCandless, F.P.; Herbst, R.S.

    1995-05-30

    The isotopes of boron, {sup 10}B and {sup 11}B, are separated by means of a gas-liquid chemical exchange reaction involving the isotopic equilibrium between gaseous BF{sub 3} and a liquid BF{sub 3} donor molecular addition complex formed between BF{sub 3} gas and a donor chosen from the group consisting of: nitromethane, acetone, methyl isobutyl ketone, or diisobutyl ketone. 1 Fig.

  2. Charge exchange and chemical reactions with trapped Th3+

    International Nuclear Information System (INIS)

    We have measured the reaction rates of trapped, buffer gas cooled Th3+ and various gases and have analyzed the reaction products using trapped ion mass spectrometry techniques. Ion trap lifetimes are usually limited by reactions with background molecules, and the high electron affinity of multiply charged ions such as Th3+ make them more prone to loss. Our results show that reactions of Th3+ with carbon dioxide, methane, and oxygen all occur near the classical Langevin rate, while reaction rates with argon, hydrogen, and nitrogen are orders of magnitude lower. Reactions of Th3+ with oxygen and methane proceed primarily via charge exchange, while simultaneous charge exchange and chemical reaction occurs between Th3+ and carbon dioxide. Loss rates of Th3+ in helium are consistent with reaction with impurities in the gas. Reaction rates of Th3+ with nitrogen and argon depend on the internal electronic configuration of the Th3+.

  3. Charge Exchange and Chemical Reactions with Trapped Th$^{3+}$

    CERN Document Server

    Churchill, L R; Chapman, M S

    2010-01-01

    We have measured the reaction rates of trapped, buffer gas cooled Th$^{3+}$ and various gases and have analyzed the reaction products using trapped ion mass spectrometry techniques. Ion trap lifetimes are usually limited by reactions with background molecules, and the high electron affinity of multiply charged ions such as Th$^{3+}$ make them more prone to loss. Our results show that reactions of Th$^{3+}$ with carbon dioxide, methane, and oxygen all occur near the classical Langevin rate, while reaction rates with argon, hydrogen, and nitrogen are orders of magnitude lower. Reactions of Th$^{3+}$ with oxygen and methane proceed primarily via charge exchange, while simultaneous charge exchange and chemical reaction occurs between Th$^{3+}$ and carbon dioxide. Loss rates of Th$^{3+}$ in helium are consistent with reaction with impurities in the gas. Reaction rates of Th$^{3+}$ with nitrogen and argon depend on the internal electronic configuration of the Th$^{3+}$.

  4. Technical evaluation on some chemical exchange process for uranium enrichment

    International Nuclear Information System (INIS)

    In CEA in France, Asahi Chemical Industry Co., Ltd., in Japan and others, the industrialization of the uranium enrichment by chemical processes has been studied independently for ten years, using large amount of research expenses. In this study, technological examination was carried out on such processes and their separation characteristics, based on the published literatures. As the results, it was recognized that they have sufficient separation capability to aim at the industrialization, and the power required can be limited relatively low. However, very precise plant design and operation control system are required for them, and it is necessary to watch the future course to carry out the objective evaluation of the economic efficiency. The electric power has become a dominant factor in the production cost of enriched uranium. The separation of uranium isotopes with anion exchange resin being developed by Asahi Chemical Industry Co., Ltd., and the isotope separation by electron exchange using solvent extraction method being developed by CEA in France are introduced. Though the equilibrium separation factor is very small, they utilize reversible processes, and have the possibility of large power reduction and the cost reduction due to scaling-up. (Kako, I.)

  5. Advances in boron-10 isotope separation by chemical exchange distillation

    Energy Technology Data Exchange (ETDEWEB)

    Song Shuang, E-mail: chengruoyu2@sina.co [School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Mu Yujun; Li Xiaofeng; Bai Peng [School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China)

    2010-01-15

    Advances in boron-10 isotope separation by chemical exchange distillation are reviewed in this article. With a brief introduction of the principle of the separation, the progress on the research of this method and the problems relating to the separation coefficient are discussed. Several new donors, including nitromethane, acetone, methyl isobutyl ketone (MIBK) and diisobutyl ketone (DIBK), which have large separation factors are introduced. The complexes of these new donors and boron trifluoride (BF{sub 3}) are more stable than those of using the donors examined before. Among these new donors nitromethane could be a promising substitute for donors in present use to develop new technology of separating boron-10.

  6. Isotope separation by chemical exchange process: Final technical report

    International Nuclear Information System (INIS)

    The feasibility of a chemical exchange method for the separation of the isotopes of europium was demonstrated in the system EuCl2-EuCl3. The single stage separation factor, α, in this system is 1.001 or 1.0005 per mass unit. This value of α is comparable to the separation factors reported for the U4+ - U6 and U3+ - Y4+ systems. The separation of the ionic species was done by precipitation of the Eu2+ ions or by extraction of the Eu3+ ions with HDEHP. Conceptual schemes were developed for a countercurrent reflux cascades consisting of solvent extraction contractors. A regenerative electrocel, combining simultaneous europium reduction, europium oxidation with energy generation, and europium stripping from the organic phase is described. 32 refs., 22 figs., 6 tabs

  7. Chemical Exchange Saturation Transfer (CEST) Agents: Quantum Chemistry and MRI.

    Science.gov (United States)

    Li, Jikun; Feng, Xinxin; Zhu, Wei; Oskolkov, Nikita; Zhou, Tianhui; Kim, Boo Kyung; Baig, Noman; McMahon, Michael T; Oldfield, Eric

    2016-01-01

    Diamagnetic chemical exchange saturation transfer (CEST) contrast agents offer an alternative to Gd(3+) -based contrast agents for MRI. They are characterized by containing protons that can rapidly exchange with water and it is advantageous to have these protons resonate in a spectral window that is far removed from water. Herein, we report the first results of DFT calculations of the (1) H nuclear magnetic shieldings in 41 CEST agents, finding that the experimental shifts can be well predicted (R(2) =0.882). We tested a subset of compounds with the best MRI properties for toxicity and for activity as uncouplers, then obtained mice kidney CEST MRI images for three of the most promising leads finding 16 (2,4-dihydroxybenzoic acid) to be one of the most promising CEST MRI contrast agents to date. Overall, the results are of interest since they show that (1) H NMR shifts for CEST agents-charged species-can be well predicted, and that several leads have low toxicity and yield good in vivo MR images.

  8. Global changes and the air-sea exchange of chemicals

    International Nuclear Information System (INIS)

    Present and potential future changes to the global environment have important implications for marine pollution and for the air-sea exchange of both anthropogenic and natural substances. This report addresses three issues related to the potential impact of global change on the air-sea exchange of chemicals: Global change and the air-sea transfer of the nutrients nitrogen and iron. Global change and the air-sea exchange of gases. Oceanic responses to radiative and oxidative changes in the atmosphere. The deposition of atmospheric anthropogenic nitrogen has probably increased biological productivity in coastal regions along many continental margins. Atmospheric deposition of new nitrogen may also have increased productivity somewhat in mid-ocean regions. The projected future increases of nitrogen oxide emissions from Asia, Africa and South America will provide significant increases in the rate of deposition of oxidized nitrogen to the central North Pacific, the equatorial Atlantic, and the equatorial and central South Indian Oceans. Atmospheric iron may be an important nutrient in certain open regions. Future changes will likely occur if there are changing patterns of aridity and wind speed as a result of climate change. The most important future effects on surface ocean pCO2 will likely be caused by changes in ocean circulation. The pH of the ocean would decrease by ∼0.3 units for a doubling of pCO2, reducing the capacity of the ocean to take up CO2. There is increasing evidence that dimethyl sulfide from the ocean is a source of cloud condensation nuclei and thus a factor controlling cloud albedo. By 2060 in the southern hemisphere reduction in total column stratospheric ozone from recent levels could reach 2 to 5% in the tropics, 10% at mid latitudes, and over 20% at 60 deg C. S. In this same time frame increases in ground-level effective UV-B radiation could reach 5%, 26% and 66%, at low, mid, and high latitudes in the southern hemisphere. Changes in

  9. EDGA: A Population Evolution Direction-Guided Genetic Algorithm for Protein-Ligand Docking.

    Science.gov (United States)

    Guan, Boxin; Zhang, Changsheng; Ning, Jiaxu

    2016-07-01

    Protein-ligand docking can be formulated as a search algorithm associated with an accurate scoring function. However, most current search algorithms cannot show good performance in docking problems, especially for highly flexible docking. To overcome this drawback, this article presents a novel and robust optimization algorithm (EDGA) based on the Lamarckian genetic algorithm (LGA) for solving flexible protein-ligand docking problems. This method applies a population evolution direction-guided model of genetics, in which search direction evolves to the optimum solution. The method is more efficient to find the lowest energy of protein-ligand docking. We consider four search methods-a tradition genetic algorithm, LGA, SODOCK, and EDGA-and compare their performance in docking of six protein-ligand docking problems. The results show that EDGA is the most stable, reliable, and successful. PMID:26895461

  10. Validation of a new restraint docking method for solution structure determinations of protein-ligand complexes

    Energy Technology Data Exchange (ETDEWEB)

    Polshakov, Vladimir I.; Morgan, William D.; Birdsall, Berry; Feeney, James [National Institute for Medical Research, Division of Molecular Structure (United Kingdom)

    1999-06-15

    A new method is proposed for docking ligands into proteins in cases where an NMR-determined solution structure of a related complex is available. The method uses a set of experimentally determined values for protein-ligand, ligand-ligand, and protein-protein restraints for residues in or near to the binding site, combined with a set of protein-protein restraints involving all the other residues which is taken from the list of restraints previously used to generate the reference structure of a related complex. This approach differs from ordinary docking methods where the calculation uses fixed atomic coordinates from the reference structure rather than the restraints used to determine the reference structure. The binding site residues influenced by replacing the reference ligand by the new ligand were determined by monitoring differences in {sup 1}H chemical shifts. The method has been validated by showing the excellent agreement between structures of L. casei dihydrofolate reductase.trimetrexate calculated by conventional methods using a full experimentally determined set of restraints and those using this new restraint docking method based on an L. casei dihydrofolate reductase.methotrexate reference structure.

  11. Design of Uranium Isotope Separation Plant by Chemical Exchange

    International Nuclear Information System (INIS)

    The methodology to design a solvent extraction plant for uranium isotope separation by chemical exchange is outlined. This process involves the calculator of the number of stages,the capacity of the plant,the flow rates,and reflux ration in banks of mixer settlers or pulse column used in such a plant. The feed is introduced at the middle of the plant,and the product is withdrawn at one end and the tailings at another. The redox reaction system selected is U(IV)-U(VI) and the equilibrium data of the 40% tri-n-octylamine (TOA) in benzene as the organic phase and 4 M HCI as the aqueous phase are used for the design of the real plant. The resulting analysis for the uranium isotope separation shows that more than 4000 number of stages are required and the reflux ratio is around 700 to produce only 1m3 of product containing 3% of U235 and 0,3% of U235 in the tailings. It is also known that the larger the isotope separation constant the smaller the number of stages needed. The method of design can be used for other systems where the isotope separation constants are more favorable

  12. Tailoring exchange bias through chemical order in epitaxial FePt3 films

    Science.gov (United States)

    Saerbeck, T.; Zhu, H.; Lott, D.; Lee, H.; LeClair, P. R.; Mankey, G. J.; Stampfl, A. P. J.; Klose, F.

    2013-07-01

    Intentional introduction of chemical disorder into mono-stoichiometric epitaxial FePt3 films allows to create a ferro-/antiferromagnetic two-phase system, which shows a pronounced and controllable exchange bias effect. In contrast to conventional exchange bias systems, granular magnetic interfaces are created within the same crystallographic structure by local variation of chemical order. The amount of the exchange bias can be controlled by the relative amount and size of ferromagnetic and antiferromagnetic volume fractions and the interface between them. The tailoring of the magnetic composition alone, without affecting the chemical and structural compositions, opens the way to study granular magnetic exchange bias concepts separated from structural artifacts.

  13. Chemical exchange equilibria in isotope separation. Part I : Evaluation of separation factors

    International Nuclear Information System (INIS)

    The theory of chemical exchange equilibria as applied to the isotope separation processes and the isotope effects on equilibrium constants of different exchange reactions has come a long way since its inception by Urey and Rittenberg. An attempt has been made to bring relevant information together and present a unified approach to isotopic chemical exchange equilibrium constant evaluation and its implications to separation processes. (auth.)

  14. A sequence-based dynamic ensemble learning system for protein ligand-binding site prediction

    KAUST Repository

    Chen, Peng

    2015-12-03

    Background: Proteins have the fundamental ability to selectively bind to other molecules and perform specific functions through such interactions, such as protein-ligand binding. Accurate prediction of protein residues that physically bind to ligands is important for drug design and protein docking studies. Most of the successful protein-ligand binding predictions were based on known structures. However, structural information is not largely available in practice due to the huge gap between the number of known protein sequences and that of experimentally solved structures

  15. VS-APPLE: A Virtual Screening Algorithm Using Promiscuous Protein-Ligand Complexes.

    Science.gov (United States)

    Okuno, Tatsuya; Kato, Koya; Terada, Tomoki P; Sasai, Masaki; Chikenji, George

    2015-06-22

    As the number of structurally resolved protein-ligand complexes increases, the ligand-binding pockets of many proteins have been found to accommodate multiple different compounds. Effective use of these structural data is important for developing virtual screening (VS) methods that identify bioactive compounds. Here, we introduce a VS method, VS-APPLE (Virtual Screening Algorithm using Promiscuous Protein-Ligand complExes), based on promiscuous protein-ligand binding structures. In VS-APPLE, multiple ligands bound to a pocket are combined into a query template for screening. Both the structural match between a test compound and the multiple-ligand template and the possible collisions between the test compound and the target protein are evaluated by an efficient geometric hashing method. The performance of VS-APPLE was examined on a filtered, clustered version of the Directory of Useful Decoys data set. In Area Under the Curve analyses of this data set, VS-APPLE outperformed several popular screening programs. Judging from the performance of VS-APPLE, the structural data of promiscuous protein-ligand bindings could be further analyzed and exploited for developing VS methods.

  16. A new test set for validating predictions of protein-ligand interaction.

    Science.gov (United States)

    Nissink, J Willem M; Murray, Chris; Hartshorn, Mike; Verdonk, Marcel L; Cole, Jason C; Taylor, Robin

    2002-12-01

    We present a large test set of protein-ligand complexes for the purpose of validating algorithms that rely on the prediction of protein-ligand interactions. The set consists of 305 complexes with protonation states assigned by manual inspection. The following checks have been carried out to identify unsuitable entries in this set: (1) assessing the involvement of crystallographically related protein units in ligand binding; (2) identification of bad clashes between protein side chains and ligand; and (3) assessment of structural errors, and/or inconsistency of ligand placement with crystal structure electron density. In addition, the set has been pruned to assure diversity in terms of protein-ligand structures, and subsets are supplied for different protein-structure resolution ranges. A classification of the set by protein type is available. As an illustration, validation results are shown for GOLD and SuperStar. GOLD is a program that performs flexible protein-ligand docking, and SuperStar is used for the prediction of favorable interaction sites in proteins. The new CCDC/Astex test set is freely available to the scientific community (http://www.ccdc.cam.ac.uk).

  17. PBSA_E: A PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity.

    Science.gov (United States)

    Liu, Xiao; Liu, Jinfeng; Zhu, Tong; Zhang, Lujia; He, Xiao; Zhang, John Z H

    2016-05-23

    Improving the accuracy of scoring functions for estimating protein-ligand binding affinity is of significant interest as well as practical utility in drug discovery. In this work, PBSA_E, a new free energy estimator based on the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) descriptors, has been developed. This free energy estimator was optimized using high-quality experimental data from a training set consisting of 145 protein-ligand complexes. The method was validated on two separate test sets containing 121 and 130 complexes. Comparison of the binding affinities predicted using the present method with those obtained using three popular scoring functions, i.e., GlideXP, GlideSP, and SYBYL_F, demonstrated that the PBSA_E method is more accurate. This new energy estimator requires a MM/PBSA calculation of the protein-ligand binding energy for a single complex configuration, which is typically obtained by optimizing the crystal structure. The present study shows that PBSA_E has the potential to become a robust tool for more reliable estimation of protein-ligand binding affinity in structure-based drug design. PMID:27088302

  18. Computational analysis of protein-ligand binding : from single continuous trajectories to multiple parallel simulations

    OpenAIRE

    Thorsteinsdottir, Holmfridur B.

    2010-01-01

    The interaction of proteins with other proteins or small molecules is essential for biological functions. Understanding the molecular basis of protein-ligand binding is of a vast interest for drug discovery, and computational methods to estimate proteinligand binding are starting to play an increasingly important role. In order to apply atomistic computational methods to the drug discovery process it is necessary to have accurate three-dimensional structures of the target prote...

  19. Fast automated placement of polar hydrogen atoms in protein-ligand complexes

    OpenAIRE

    Lippert Tobias; Rarey Matthias

    2009-01-01

    Abstract Background Hydrogen bonds play a major role in the stabilization of protein-ligand complexes. The ability of a functional group to form them depends on the position of its hydrogen atoms. An accurate knowledge of the positions of hydrogen atoms in proteins is therefore important to correctly identify hydrogen bonds and their properties. The high mobility of hydrogen atoms introduces several degrees of freedom: Tautomeric states, where a hydrogen atom alters its binding partner, torsi...

  20. Effect of Fluorescently Labeling Protein Probes on Kinetics of Protein-Ligand Reactions

    OpenAIRE

    Sun, Y.S.; Landry, J. P.; Fei, Y.Y.; Zhu, X.D.; Luo, J. T.; Wang, X.B.; Lam, K. S.

    2008-01-01

    We studied the effect of fluorescently labeling proteins on protein-ligand reactions. Un-labeled ligands (streptavidin-binding peptides and rabbit immunoglobulin G (IgG) as antigen targets) are immobilized on epoxy-functionalized glass slides. Unlabeled and Cy3-labeled protein probes from the same batch (streptavidin and goat antibodies) subsequently react with the surface-immobilized targets. By monitoring in situ the surface mass density change using an oblique-incidence reflectivity differ...

  1. Proteins and Their Interacting Partners: An Introduction to Protein-Ligand Binding Site Prediction Methods.

    Science.gov (United States)

    Roche, Daniel Barry; Brackenridge, Danielle Allison; McGuffin, Liam James

    2015-12-15

    Elucidating the biological and biochemical roles of proteins, and subsequently determining their interacting partners, can be difficult and time consuming using in vitro and/or in vivo methods, and consequently the majority of newly sequenced proteins will have unknown structures and functions. However, in silico methods for predicting protein-ligand binding sites and protein biochemical functions offer an alternative practical solution. The characterisation of protein-ligand binding sites is essential for investigating new functional roles, which can impact the major biological research spheres of health, food, and energy security. In this review we discuss the role in silico methods play in 3D modelling of protein-ligand binding sites, along with their role in predicting biochemical functionality. In addition, we describe in detail some of the key alternative in silico prediction approaches that are available, as well as discussing the Critical Assessment of Techniques for Protein Structure Prediction (CASP) and the Continuous Automated Model EvaluatiOn (CAMEO) projects, and their impact on developments in the field. Furthermore, we discuss the importance of protein function prediction methods for tackling 21st century problems.

  2. Coarse-grained molecular dynamics simulations of protein-ligand binding.

    Science.gov (United States)

    Negami, Tatsuki; Shimizu, Kentaro; Terada, Tohru

    2014-09-30

    Coarse-grained molecular dynamics (CGMD) simulations with the MARTINI force field were performed to reproduce the protein-ligand binding processes. We chose two protein-ligand systems, the levansucrase-sugar (glucose or sucrose), and LinB-1,2-dichloroethane systems, as target systems that differ in terms of the size and shape of the ligand-binding pocket and the physicochemical properties of the pocket and the ligand. Spatial distributions of the Coarse-grained (CG) ligand molecules revealed potential ligand-binding sites on the protein surfaces other than the real ligand-binding sites. The ligands bound most strongly to the real ligand-binding sites. The binding and unbinding rate constants obtained from the CGMD simulation of the levansucrase-sucrose system were approximately 10 times greater than the experimental values; this is mainly due to faster diffusion of the CG ligand in the CG water model. We could obtain dissociation constants close to the experimental values for both systems. Analysis of the ligand fluxes demonstrated that the CG ligand molecules entered the ligand-binding pockets through specific pathways. The ligands tended to move through grooves on the protein surface. Thus, the CGMD simulations produced reasonable results for the two different systems overall and are useful for studying the protein-ligand binding processes.

  3. A comparison of various optimization algorithms of protein-ligand docking programs by fitness accuracy.

    Science.gov (United States)

    Guo, Liyong; Yan, Zhiqiang; Zheng, Xiliang; Hu, Liang; Yang, Yongliang; Wang, Jin

    2014-07-01

    In protein-ligand docking, an optimization algorithm is used to find the best binding pose of a ligand against a protein target. This algorithm plays a vital role in determining the docking accuracy. To evaluate the relative performance of different optimization algorithms and provide guidance for real applications, we performed a comparative study on six efficient optimization algorithms, containing two evolutionary algorithm (EA)-based optimizers (LGA, DockDE) and four particle swarm optimization (PSO)-based optimizers (SODock, varCPSO, varCPSO-ls, FIPSDock), which were implemented into the protein-ligand docking program AutoDock. We unified the objective functions by applying the same scoring function, and built a new fitness accuracy as the evaluation criterion that incorporates optimization accuracy, robustness, and efficiency. The varCPSO and varCPSO-ls algorithms show high efficiency with fast convergence speed. However, their accuracy is not optimal, as they cannot reach very low energies. SODock has the highest accuracy and robustness. In addition, SODock shows good performance in efficiency when optimizing drug-like ligands with less than ten rotatable bonds. FIPSDock shows excellent robustness and is close to SODock in accuracy and efficiency. In general, the four PSO-based algorithms show superior performance than the two EA-based algorithms, especially for highly flexible ligands. Our method can be regarded as a reference for the validation of new optimization algorithms in protein-ligand docking.

  4. Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.

    Science.gov (United States)

    Wickstrom, Lauren; Deng, Nanjie; He, Peng; Mentes, Ahmet; Nguyen, Crystal; Gilson, Michael K; Kurtzman, Tom; Gallicchio, Emilio; Levy, Ronald M

    2016-01-01

    Force field accuracy is still one of the "stalemates" in biomolecular modeling. Model systems with high quality experimental data are valuable instruments for the validation and improvement of effective potentials. With respect to protein-ligand binding, organic host-guest complexes have long served as models for both experimental and computational studies because of the abundance of binding affinity data available for such systems. Binding affinity data collected for cyclodextrin (CD) inclusion complexes, a popular model for molecular recognition, is potentially a more reliable resource for tuning energy parameters than hydration free energy measurements. Convergence of binding free energy calculations on CD host-guest systems can also be obtained rapidly, thus offering the opportunity to assess the robustness of these parameters. In this work, we demonstrate how implicit solvent parameters can be developed using binding affinity experimental data and the binding energy distribution analysis method (BEDAM) and validated using the Grid Inhomogeneous Solvation Theory analysis. These new solvation parameters were used to study protein-ligand binding in two drug targets against the HIV-1 virus and improved the agreement between the calculated and the experimental binding affinities. This work illustrates how benchmark sets of high quality experimental binding affinity data and physics-based binding free energy models can be used to evaluate and optimize force fields for protein-ligand systems. Copyright © 2015 John Wiley & Sons, Ltd. PMID:26256816

  5. Mass Spectrometry-Based Monitoring of Millisecond Protein-Ligand Binding Dynamics Using an Automated Microfluidic Platform

    Energy Technology Data Exchange (ETDEWEB)

    Cong, Yongzheng; Katipamula, Shanta; Trader, Cameron D.; Orton, Daniel J.; Geng, Tao; Baker, Erin Shammel; Kelly, Ryan T.

    2016-03-24

    Characterizing protein-ligand binding dynamics is crucial for understanding protein function and developing new therapeutic agents. We have developed a novel microfluidic platform that features rapid mixing of protein and ligand solutions, variable incubation times, and on-chip electrospray ionization to perform label-free, solution-based monitoring of protein-ligand binding dynamics. This platform offers many advantages including automated processing, rapid mixing, and low sample consumption.

  6. A Cu(II)2 Paramagnetic Chemical Exchange Saturation Transfer Contrast Agent Enabled by Magnetic Exchange Coupling.

    Science.gov (United States)

    Du, Kang; Harris, T David

    2016-06-29

    The ability of magnetic exchange coupling to enable observation of paramagnetic chemical exchange saturation transfer (PARACEST) in transition metal ions with long electronic relaxation times (τs) is demonstrated. Metalation of the dinucleating, tetra(carboxamide) ligand HL with Cu(2+) in the presence of pyrophosphate (P2O7)(4-) affords the complex [LCu(II)2(P2O7)](-). Solution-phase variable-temperature magnetic susceptibility data reveal weak ferromagnetic superexchange coupling between the two S = 1/2 Cu(II) centers, with a coupling constant of J = +2.69(5) cm(-1), to give an S = 1 ground state. This coupling results in a sharpened NMR line width relative to a GaCu analogue, indicative of a shortening of τs. Presaturation of the amide protons in the Cu2 complex at 37 °C leads to a 14% intensity decrease in the bulk water (1)H NMR signal through the CEST effect. Conversely, no CEST effect is observed in the GaCu complex. These results provide the first example of a Cu-based PARACEST magnetic resonance contrast agent and demonstrate the potential to expand the metal ion toolbox for PARACEST agents through introduction of magnetic exchange coupling. PMID:27276533

  7. Proteochemometric modeling of the bioactivity spectra of HIV-1 protease inhibitors by introducing protein-ligand interaction fingerprint.

    Directory of Open Access Journals (Sweden)

    Qi Huang

    Full Text Available HIV-1 protease is one of the main therapeutic targets in HIV. However, a major problem in treatment of HIV is the rapid emergence of drug-resistant strains. It should be particularly helpful to clinical therapy of AIDS if one method can be used to predict antivirus capability of compounds for different variants. In our study, proteochemometric (PCM models were created to study the bioactivity spectra of 92 chemical compounds with 47 unique HIV-1 protease variants. In contrast to other PCM models, which used Multiplication of Ligands and Proteins Descriptors (MLPD as cross-term, one new cross-term, i.e. Protein-Ligand Interaction Fingerprint (PLIF was introduced in our modeling. With different combinations of ligand descriptors, protein descriptors and cross-terms, nine PCM models were obtained, and six of them achieved good predictive abilities (Q(2(test>0.7. These results showed that the performance of PCM models could be improved when ligand and protein descriptors were complemented by the newly introduced cross-term PLIF. Compared with the conventional cross-term MLPD, the newly introduced PLIF had a better predictive ability. Furthermore, our best model (GD & P & PLIF: Q(2(test = 0.8271 could select out those inhibitors which have a broad antiviral activity. As a conclusion, our study indicates that proteochemometric modeling with PLIF as cross-term is a potential useful way to solve the HIV-1 drug-resistant problem.

  8. Separation of selected stable isotopes by liquid-phase thermal diffusion and by chemical exchange

    International Nuclear Information System (INIS)

    Useful applications of enriched stable nuclides are unduly restricted by high cost and limited availability. Recent research on liquid phase thermal diffusion (LTD) has resulted in practical processes for separating 34S, 35Cl, and 37Cl in significant quantities (100 to 500 g/yr) at costs much lower than those associated with the electromagnetic (Calutron) process. The separation of the isotopes of bromine by LTD is now in progress and 79Br is being produced in relatively simple equivalent at a rate on the order of 0.5 g/day. The results of recent measurements show that the isotopes of Zn can be separated by LTD of zinc alkyls. The isotopes of calcium can be separated by LTD and by chemical exchange. The LTD process is based on the use of aqueous Ca(NO3)2 as a working fluid. The chemical exchange method involves isotopically selective exchange between an aqueous phase containing a calcium salt and an organic phase containing calcium in the form of a complex with a macrocyclic ligand. The LTD method is suitable for high enrichments at low through-puts; whereas, the chemical exchange techniques is appropriate for lower enrichments at much higher production rates. Current research is directed toward reducing these concepts to practical processes

  9. Treatment and disposal of steam generator and heat exchanger chemical cleaning wastes

    International Nuclear Information System (INIS)

    Wet air oxidation was effective in reducing the organic loading of Ontario Hydro's EDTA-based steam generator cleaning wastes and the organic acid formulation used for heat exchanger chemical cleaning. Destruction of the complexing agents resulted in direct precipitation of iron from the waste steam generator magnetite solvent and from the heat exchanger cleaning waste. The oxidized liquors contain lower molecular weight organic acids, ammonia and amines, suitable for secondary biological treatment. The oxidized copper waste requires further treatment to reduce dissolved copper levels prior to biological digestion. A preliminary evaluation of UV and ozone degradation of these wastes showed less promise than wet air oxidation. 24 refs., 1 fig., 4 tabs

  10. Diverse, high-quality test set for the validation of protein-ligand docking performance.

    Science.gov (United States)

    Hartshorn, Michael J; Verdonk, Marcel L; Chessari, Gianni; Brewerton, Suzanne C; Mooij, Wijnand T M; Mortenson, Paul N; Murray, Christopher W

    2007-02-22

    A procedure for analyzing and classifying publicly available crystal structures has been developed. It has been used to identify high-resolution protein-ligand complexes that can be assessed by reconstructing the electron density for the ligand using the deposited structure factors. The complexes have been clustered according to the protein sequences, and clusters have been discarded if they do not represent proteins thought to be of direct interest to the pharmaceutical or agrochemical industry. Rules have been used to exclude complexes containing non-drug-like ligands. One complex from each cluster has been selected where a structure of sufficient quality was available. The final Astex diverse set contains 85 diverse, relevant protein-ligand complexes, which have been prepared in a format suitable for docking and are to be made freely available to the entire research community (http://www.ccdc.cam.ac.uk). The performance of the docking program GOLD against the new set is assessed using a variety of protocols. Relatively unbiased protocols give success rates of approximately 80% for redocking into native structures, but it is possible to get success rates of over 90% with some protocols.

  11. pK(a) based protonation states and microspecies for protein-ligand docking.

    Science.gov (United States)

    ten Brink, Tim; Exner, Thomas E

    2010-11-01

    In this paper we present our reworked approach to generate ligand protonation states with our structure preparation tool SPORES (Structure PrOtonation and REcognition System). SPORES can be used for the preprocessing of proteins and protein-ligand complexes as e.g. taken from the Protein Data Bank as well as for the setup of 3D ligand databases. It automatically assigns atom and bond types, generates different protonation, tautomeric states as well as different stereoisomers. In the revised version, pKa calculations with the ChemAxon software MARVIN are used either to determine the likeliness of a combinatorial generated protonation state or to determine the titrable atoms used in the combinatorial approach. Additionally, the MARVIN software is used to predict microspecies distributions of ligand molecules. Docking studies were performed with our recently introduced program PLANTS (Protein-Ligand ANT System) on all protomers resulting from the three different selection methods for the well established CCDC/ASTEX clean data set demonstrating the usefulness of especially the latter approach.

  12. Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods.

    Science.gov (United States)

    Yilmazer, Nusret Duygu; Korth, Martin

    2016-01-01

    We review the first successes and failures of a "new wave" of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of "enhanced", dispersion (D), and/or hydrogen-bond (H) corrected density functional theory (DFT) or semi-empirical quantum mechanical (SQM) methods, in combination with ensemble weighting techniques of some form to capture entropic effects. Benchmark and model system calculations in comparison to high-level theoretical as well as experimental references have shown that both DFT-D (dispersion-corrected density functional theory) and SQM-DH (dispersion and hydrogen bond-corrected semi-empirical quantum mechanical) perform much more accurately than older DFT and SQM approaches and also standard docking methods. In addition, DFT-D might soon become and SQM-DH already is fast enough to compute a large number of binding modes of comparably large protein/ligand complexes, thus allowing for a more accurate assessment of entropic effects. PMID:27196893

  13. A microfluidic linear node array for the study of protein-ligand interactions.

    Science.gov (United States)

    Li, Cheuk-Wing; Yu, Guodong; Jiang, Jingyun; Lee, Simon Ming-Yuen; Yi, Changqing; Yue, Wanqing; Yang, Mengsu

    2014-10-21

    We have developed a microfluidic device for the continuous separation of small molecules from a protein mixture and demonstrated its practical use in the study of protein-ligand binding, a crucial aspect in drug discovery. Our results demonstrated dose-dependent binding between bovine serum albumin (BSA) and its small-molecule site marker, Eosin Y (EY), and found that the binding reached a plateau when the BSA : EY ratio was above 1, which agreed with the eosin binding capacity of BSA reported in literature. By streamline control using a combination of two fundamental building blocks (R and L nodes) with a microdevice operated at a high flow rate (up to 1300 μL h(-1)), a solution barrier was created to "filter" off protein/protein-ligand complexes such that the small unbound molecules were isolated and quantified easily. The percentage decrease of small molecules with increasing protein concentration indicated the presence of binding events. Several fluorophores with different molecular weights were used to test the performance of the microfluidic "filter", which was tunable by 1) the total flow rate, and/or 2) the flow distribution ratio between the two device inlets; both were easily controllable by changing the syringe pump settings. Since the microdevice was operated at a relatively high flow rate, aliquots were easily recovered from the device outlets to facilitate off-chip detection. This microfluidic design is a novel and promising tool for preliminary drug screening.

  14. pK(a) based protonation states and microspecies for protein-ligand docking.

    Science.gov (United States)

    ten Brink, Tim; Exner, Thomas E

    2010-11-01

    In this paper we present our reworked approach to generate ligand protonation states with our structure preparation tool SPORES (Structure PrOtonation and REcognition System). SPORES can be used for the preprocessing of proteins and protein-ligand complexes as e.g. taken from the Protein Data Bank as well as for the setup of 3D ligand databases. It automatically assigns atom and bond types, generates different protonation, tautomeric states as well as different stereoisomers. In the revised version, pKa calculations with the ChemAxon software MARVIN are used either to determine the likeliness of a combinatorial generated protonation state or to determine the titrable atoms used in the combinatorial approach. Additionally, the MARVIN software is used to predict microspecies distributions of ligand molecules. Docking studies were performed with our recently introduced program PLANTS (Protein-Ligand ANT System) on all protomers resulting from the three different selection methods for the well established CCDC/ASTEX clean data set demonstrating the usefulness of especially the latter approach. PMID:20882397

  15. Diverse, high-quality test set for the validation of protein-ligand docking performance.

    Science.gov (United States)

    Hartshorn, Michael J; Verdonk, Marcel L; Chessari, Gianni; Brewerton, Suzanne C; Mooij, Wijnand T M; Mortenson, Paul N; Murray, Christopher W

    2007-02-22

    A procedure for analyzing and classifying publicly available crystal structures has been developed. It has been used to identify high-resolution protein-ligand complexes that can be assessed by reconstructing the electron density for the ligand using the deposited structure factors. The complexes have been clustered according to the protein sequences, and clusters have been discarded if they do not represent proteins thought to be of direct interest to the pharmaceutical or agrochemical industry. Rules have been used to exclude complexes containing non-drug-like ligands. One complex from each cluster has been selected where a structure of sufficient quality was available. The final Astex diverse set contains 85 diverse, relevant protein-ligand complexes, which have been prepared in a format suitable for docking and are to be made freely available to the entire research community (http://www.ccdc.cam.ac.uk). The performance of the docking program GOLD against the new set is assessed using a variety of protocols. Relatively unbiased protocols give success rates of approximately 80% for redocking into native structures, but it is possible to get success rates of over 90% with some protocols. PMID:17300160

  16. Size-Induced Enhancement of Chemical Exchange Saturation Transfer (CEST) Contrast in Liposomes

    OpenAIRE

    Zhao, Jason M.; Har-el, Yah-el; McMahon, Michael T.; Zhou, Jinyuan; Sherry, A. Dean; Sgouros, George; Bulte, Jeff W. M.; van Zijl, Peter C.M.

    2008-01-01

    Liposome-based chemical exchange saturation transfer (lipoCEST) agents have shown great sensitivity and potential for molecular magnetic resonance imaging (MRI). Here we demonstrate that the size of liposomes can be exploited to enhance the lipoCEST contrast. A concise analytical model is developed to describe the contrast dependence on size for an ensemble of liposomes. The model attributes the increased lipoCEST contrast in smaller liposomes to their larger surface-to-volume ratio, causing ...

  17. STUDY ON THE PHYSICAL CHEMICAL PROPERTIES OF FFA—1 ION EXCHANGE FIBER

    Institute of Scientific and Technical Information of China (English)

    YuanSiguo; LuYun; 等

    1998-01-01

    The physical and chemical properties of FFA-1 ion exchange fiber have been characterized with IR spectrum,thermal analysis and SEM means.The pH titration curve,swelling rate,mechanical properties,resistance drop of filter layer as well as the dynamic adsorption for SO2 was determined.These experiments provided the essential parameters for the practical application of FFA-1 material in adsorption of toxic gases.

  18. Impact of sediment-seawater cation exchange on Himalayan chemical weathering fluxes

    Science.gov (United States)

    Lupker, Maarten; France-Lanord, Christian; Lartiges, Bruno

    2016-08-01

    Continental-scale chemical weathering budgets are commonly assessed based on the flux of dissolved elements carried by large rivers to the oceans. However, the interaction between sediments and seawater in estuaries can lead to additional cation exchange fluxes that have been very poorly constrained so far. We constrained the magnitude of cation exchange fluxes from the Ganga-Brahmaputra river system based on cation exchange capacity (CEC) measurements of riverine sediments. CEC values of sediments are variable throughout the river water column as a result of hydrological sorting of minerals with depth that control grain sizes and surface area. The average CEC of the integrated sediment load of the Ganga-Brahmaputra is estimated ca. 6.5 meq 100 g-1. The cationic charge of sediments in the river is dominated by bivalent ions Ca2+ (76 %) and Mg2+ (16 %) followed by monovalent K+ (6 %) and Na+ (2 %), and the relative proportion of these ions is constant among all samples and both rivers. Assuming a total exchange of exchangeable Ca2+ for marine Na+ yields a maximal additional Ca2+ flux of 28 × 109 mol yr-1 of calcium to the ocean, which represents an increase of ca. 6 % of the actual river dissolved Ca2+ flux. In the more likely event that only a fraction of the adsorbed riverine Ca2+ is exchanged, not only for marine Na+ but also Mg2+ and K+, estuarine cation exchange for the Ganga-Brahmaputra is responsible for an additional Ca2+ flux of 23 × 109 mol yr-1, while ca. 27 × 109 mol yr-1 of Na+, 8 × 109 mol yr-1 of Mg2+ and 4 × 109 mol yr-1 of K+ are re-absorbed in the estuaries. This represents an additional riverine Ca2+ flux to the ocean of 5 % compared to the measured dissolved flux. About 15 % of the dissolved Na+ flux, 8 % of the dissolved K+ flux and 4 % of the Mg2+ are reabsorbed by the sediments in the estuaries. The impact of estuarine sediment-seawater cation exchange appears to be limited when evaluated in the context of the long-term carbon cycle and

  19. Charge Exchange Reaction in Dopant-Assisted Atmospheric Pressure Chemical Ionization and Atmospheric Pressure Photoionization.

    Science.gov (United States)

    Vaikkinen, Anu; Kauppila, Tiina J; Kostiainen, Risto

    2016-08-01

    The efficiencies of charge exchange reaction in dopant-assisted atmospheric pressure chemical ionization (DA-APCI) and dopant-assisted atmospheric pressure photoionization (DA-APPI) mass spectrometry (MS) were compared by flow injection analysis. Fourteen individual compounds and a commercial mixture of 16 polycyclic aromatic hydrocarbons were chosen as model analytes to cover a wide range of polarities, gas-phase ionization energies, and proton affinities. Chlorobenzene was used as the dopant, and methanol/water (80/20) as the solvent. In both techniques, analytes formed the same ions (radical cations, protonated molecules, and/or fragments). However, in DA-APCI, the relative efficiency of charge exchange versus proton transfer was lower than in DA-APPI. This is suggested to be because in DA-APCI both dopant and solvent clusters can be ionized, and the formed reagent ions can react with the analytes via competing charge exchange and proton transfer reactions. In DA-APPI, on the other hand, the main reagents are dopant-derived radical cations, which favor ionization of analytes via charge exchange. The efficiency of charge exchange in both DA-APPI and DA-APCI was shown to depend heavily on the solvent flow rate, with best efficiency seen at lowest flow rates studied (0.05 and 0.1 mL/min). Both DA-APCI and DA-APPI showed the radical cation of chlorobenzene at 0.05-0.1 mL/min flow rate, but at increasing flow rate, the abundance of chlorobenzene M(+.) decreased and reagent ion populations deriving from different gas-phase chemistry were recorded. The formation of these reagent ions explains the decreasing ionization efficiency and the differences in charge exchange between the techniques. Graphical Abstract ᅟ.

  20. Transfer Rate Edited experiment for the selective detection of Chemical Exchange via Saturation Transfer (TRE-CEST)

    Science.gov (United States)

    Friedman, Joshua I.; Xia, Ding; Regatte, Ravinder R.; Jerschow, Alexej

    2015-07-01

    Chemical Exchange Saturation Transfer (CEST) magnetic resonance experiments have become valuable tools in magnetic resonance for the detection of low concentration solutes with far greater sensitivity than direct detection methods. Accurate measures of rates of chemical exchange provided by CEST are of particular interest to biomedical imaging communities where variations in chemical exchange can be related to subtle variations in biomarker concentration, temperature and pH within tissues using MRI. Despite their name, however, traditional CEST methods are not truly selective for chemical exchange and instead detect all forms of magnetization transfer including through-space NOE. This ambiguity crowds CEST spectra and greatly complicates subsequent data analysis. We have developed a Transfer Rate Edited CEST experiment (TRE-CEST) that uses two different types of solute labeling in order to selectively amplify signals of rapidly exchanging proton species while simultaneously suppressing 'slower' NOE-dominated magnetization transfer processes. This approach is demonstrated in the context of both NMR and MRI, where it is used to detect the labile amide protons of proteins undergoing chemical exchange (at rates ⩾ 30 s-1) while simultaneously eliminating signals originating from slower (∼5 s-1) NOE-mediated magnetization transfer processes. TRE-CEST greatly expands the utility of CEST experiments in complex systems, and in-vivo, in particular, where it is expected to improve the quantification of chemical exchange and magnetization transfer rates while enabling new forms of imaging contrast.

  1. Composition of Overlapping Protein-Protein and Protein-Ligand Interfaces.

    Directory of Open Access Journals (Sweden)

    Ruzianisra Mohamed

    Full Text Available Protein-protein interactions (PPIs play a major role in many biological processes and they represent an important class of targets for therapeutic intervention. However, targeting PPIs is challenging because often no convenient natural substrates are available as starting point for small-molecule design. Here, we explored the characteristics of protein interfaces in five non-redundant datasets of 174 protein-protein (PP complexes, and 161 protein-ligand (PL complexes from the ABC database, 436 PP complexes, and 196 PL complexes from the PIBASE database and a dataset of 89 PL complexes from the Timbal database. In all cases, the small molecule ligands must bind at the respective PP interface. We observed similar amino acid frequencies in all three datasets. Remarkably, also the characteristics of PP contacts and overlapping PL contacts are highly similar.

  2. Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters.

    Science.gov (United States)

    Wang, Jinan; Shao, Qiang; Cossins, Benjamin P; Shi, Jiye; Chen, Kaixian; Zhu, Weiliang

    2016-01-01

    The calculation of protein-ligand binding free energy (ΔG) is of great importance for virtual screening and drug design. Molecular dynamics (MD) simulation has been an attractive tool to investigate this scientific problem. However, the reliability of such approach is affected by many factors including electrostatic interaction calculation. Here, we present a practical protocol using quantum mechanics/molecular mechanics (QM/MM) calculations to generate polarizable QM protein charge (QMPC). The calculated QMPC of some atoms in binding pockets was obviously different from that calculated by AMBER ff03, which might significantly affect the calculated ΔG. To evaluate the effect, the MD simulations and MM/GBSA calculation with QMPC for 10 protein-ligand complexes, and the simulation results were then compared to those with the AMBER ff03 force field and experimental results. The correlation coefficient between the calculated ΔΔG using MM/GBSA under QMPC and the experimental data is .92, while that with AMBER ff03 force field is .47 for the complexes formed by streptavidin or its mutants and biotin. Moreover, the calculated ΔΔG with QMPC for the complexes formed by ERβ and five ligands is positively related to experimental result with correlation coefficient of .61, while that with AMBER ff03 charge is negatively related to experimental data with correlation coefficient of .42. The detailed analysis shows that the electrostatic polarization introduced by QMPC affects the electrostatic contribution to the binding affinity and thus, leads to better correlation with experimental data. Therefore, this approach should be useful to virtual screening and drug design.

  3. Ceramic Heat Exchangers and Chemical Reactors with Micro-Scale Features for In-Situ Resource Processing Project

    Data.gov (United States)

    National Aeronautics and Space Administration — It is proposed to develop compact and lightweight ceramic heat exchangers and chemical reactors suitable for high temperature processes. These devices will have...

  4. Molecular imaging of tumors and metastases using chemical exchange saturation transfer (CEST) MRI

    Science.gov (United States)

    Rivlin, Michal; Horev, Judith; Tsarfaty, Ilan; Navon, Gil

    2013-10-01

    The two glucose analogs 2-deoxy-D-glucose (2-DG) and 2-fluoro-2-deoxy-D-glucose (FDG) are preferentially taken up by cancer cells, undergo phosphorylation and accumulate in the cells. Owing to their exchangeable protons on their hydroxyl residues they exhibit significant chemical exchange saturation transfer (CEST) effect in MRI. Here we report CEST-MRI on mice bearing orthotopic mammary tumors injected with 2-DG or FDG. The tumor exhibited an enhanced CEST effect of up to 30% that persisted for over one hour. Thus 2-DG/FDG CEST MRI can replace PET/CT or PET/MRI for cancer research in laboratory animals, but also has the potential to be used in the clinic for the detection of tumors and metastases, distinguishing between malignant and benign tumors and monitoring tumor response to therapy as well as tumors metabolism noninvasively by using MRI, without the need for radio-labeled isotopes.

  5. The effect of chemical and organic amendments on sodium exchange equilibria in a calcareous sodic soil.

    Science.gov (United States)

    Ranjbar, Faranak; Jalali, Mohsen

    2015-11-01

    In this study, the reclamation of a calcareous sodic soil with the exchangeable sodium percentage (ESP) value of 26.6% was investigated using the cheap and readily available chemical and organic materials including natural bentonite and zeolite saturated with calcium (Ca2+), waste calcite, three metal oxide nanoparticles functionalized with an acidic extract of potato residues, and potato residues. Chemical amendments were added to the soil at a rate of 2%, while potato residues were applied at the rates of 2 and 4% by weight. The ESP in the amended soils was reduced in the range of 0.9-4.9% compared to the control soil, and the smallest and the largest decline was respectively observed in treatments containing waste calcite and 4% of potato residues. Despite the reduction in ESP, the values of this parameter were not below 15% at the end of a 40-day incubation period. So, the effect of solutions of varying sodium adsorption ratio (SAR) values of 0, 5, 10, 20, 30, 40, and 50 on sodium (Na+) exchange equilibria was evaluated in batch systems. The empirical models (simple linear, Temkin, and Dubinin-Radushkevich) fitted well to experimental data. The relations of quantity to intensity (Q/I) revealed that the potential buffering capacity for Na+ (PBCNa) varied from 0.275 to 0.337 ((cmolc kg(-1)) (mmol L(-1))(-1/2)) in the control soil and amended soils. The relationship between exchangeable sodium ratio (ESR) and SAR was individually determined for the control soil and amended soils. The values of Gapon selectivity coefficient (KG) of Na+ differed from the value suggested by U.S. Salinity Laboratory (USSL). The PHREEQC, a geochemical computer program, was applied to simulate Na+ exchange isotherms by using the mechanistic cation exchange model (CEM) along with Gaines-Thomas selectivity coefficients. The simulation results indicated that Na+ exchange isotherms and Q/I and ESR-SAR relations were influenced by the type of counter anions. The values of K G increased in

  6. The effect of chemical and organic amendments on sodium exchange equilibria in a calcareous sodic soil.

    Science.gov (United States)

    Ranjbar, Faranak; Jalali, Mohsen

    2015-11-01

    In this study, the reclamation of a calcareous sodic soil with the exchangeable sodium percentage (ESP) value of 26.6% was investigated using the cheap and readily available chemical and organic materials including natural bentonite and zeolite saturated with calcium (Ca2+), waste calcite, three metal oxide nanoparticles functionalized with an acidic extract of potato residues, and potato residues. Chemical amendments were added to the soil at a rate of 2%, while potato residues were applied at the rates of 2 and 4% by weight. The ESP in the amended soils was reduced in the range of 0.9-4.9% compared to the control soil, and the smallest and the largest decline was respectively observed in treatments containing waste calcite and 4% of potato residues. Despite the reduction in ESP, the values of this parameter were not below 15% at the end of a 40-day incubation period. So, the effect of solutions of varying sodium adsorption ratio (SAR) values of 0, 5, 10, 20, 30, 40, and 50 on sodium (Na+) exchange equilibria was evaluated in batch systems. The empirical models (simple linear, Temkin, and Dubinin-Radushkevich) fitted well to experimental data. The relations of quantity to intensity (Q/I) revealed that the potential buffering capacity for Na+ (PBCNa) varied from 0.275 to 0.337 ((cmolc kg(-1)) (mmol L(-1))(-1/2)) in the control soil and amended soils. The relationship between exchangeable sodium ratio (ESR) and SAR was individually determined for the control soil and amended soils. The values of Gapon selectivity coefficient (KG) of Na+ differed from the value suggested by U.S. Salinity Laboratory (USSL). The PHREEQC, a geochemical computer program, was applied to simulate Na+ exchange isotherms by using the mechanistic cation exchange model (CEM) along with Gaines-Thomas selectivity coefficients. The simulation results indicated that Na+ exchange isotherms and Q/I and ESR-SAR relations were influenced by the type of counter anions. The values of K G increased in

  7. Optimization of Electrospray Ionization by Statistical Design of Experiments and Response Surface Methodology: Protein-Ligand Equilibrium Dissociation Constant Determinations

    Science.gov (United States)

    Pedro, Liliana; Van Voorhis, Wesley C.; Quinn, Ronald J.

    2016-05-01

    Electrospray ionization mass spectrometry (ESI-MS) binding studies between proteins and ligands under native conditions require that instrumental ESI source conditions are optimized if relative solution-phase equilibrium concentrations between the protein-ligand complex and free protein are to be retained. Instrumental ESI source conditions that simultaneously maximize the relative ionization efficiency of the protein-ligand complex over free protein and minimize the protein-ligand complex dissociation during the ESI process and the transfer from atmospheric pressure to vacuum are generally specific for each protein-ligand system and should be established when an accurate equilibrium dissociation constant (KD) is to be determined via titration. In this paper, a straightforward and systematic approach for ESI source optimization is presented. The method uses statistical design of experiments (DOE) in conjunction with response surface methodology (RSM) and is demonstrated for the complexes between Plasmodium vivax guanylate kinase (PvGK) and two ligands: 5'-guanosine monophosphate (GMP) and 5'-guanosine diphosphate (GDP). It was verified that even though the ligands are structurally similar, the most appropriate ESI conditions for KD determination by titration are different for each.

  8. Complementary Spectroscopic Assays for Investigating Protein-Ligand Binding Activity: A Project for the Advanced Chemistry Laboratory

    Science.gov (United States)

    Mascotti, David P.; Waner, Mark J.

    2010-01-01

    A protein-ligand binding, guided-inquiry laboratory project with potential application across the advanced undergraduate curriculum is described. At the heart of the project are fluorescence and spectrophotometric assays utilizing biotin-4-fluorescein and streptavidin. The use of the same stock solutions for an assay that may be examined by two…

  9. Improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarization.

    Science.gov (United States)

    Liu, Jinfeng; He, Xiao; Zhang, John Z H

    2013-06-24

    Docking programs that use scoring functions to estimate binding affinities of small molecules to biological targets are widely applied in drug design and drug screening with partial success. But accurate and efficient scoring functions for protein-ligand binding affinity still present a grand challenge to computational chemists. In this study, the polarized protein-specific charge model (PPC) is incorporated into the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) method to rescore the binding poses of some protein-ligand complexes, for which docking programs, such as Autodock, could not predict their binding modes correctly. Different sampling techniques (single minimized conformation and multiple molecular dynamics (MD) snapshots) are used to test the performance of MM/PBSA combined with the PPC model. Our results show the availability and effectiveness of this approach in correctly ranking the binding poses. More importantly, the bridging water molecules are found to play an important role in correctly determining the protein-ligand binding modes. Explicitly including these bridging water molecules in MM/PBSA calculations improves the prediction accuracy significantly. Our study sheds light on the importance of both bridging water molecules and the electronic polarization in the development of more reliable scoring functions for predicting molecular docking and protein-ligand binding affinity. PMID:23651068

  10. Computation of binding energies including their enthalpy and entropy components for protein-ligand complexes using support vector machines.

    Science.gov (United States)

    Koppisetty, Chaitanya A K; Frank, Martin; Kemp, Graham J L; Nyholm, Per-Georg

    2013-10-28

    Computing binding energies of protein-ligand complexes including their enthalpy and entropy terms by means of computational methods is an appealing approach for selecting initial hits and for further optimization in early stages of drug discovery. Despite the importance, computational predictions of thermodynamic components have evaded attention and reasonable solutions. In this study, support vector machines are used for developing scoring functions to compute binding energies and their enthalpy and entropy components of protein-ligand complexes. The binding energies computed from our newly derived scoring functions have better Pearson's correlation coefficients with experimental data than previously reported scoring functions in benchmarks for protein-ligand complexes from the PDBBind database. The protein-ligand complexes with binding energies dominated by enthalpy or entropy term could be qualitatively classified by the newly derived scoring functions with high accuracy. Furthermore, it is found that the inclusion of comprehensive descriptors based on ligand properties in the scoring functions improved the accuracy of classification as well as the prediction of binding energies including their thermodynamic components. The prediction of binding energies including the enthalpy and entropy components using the support vector machine based scoring functions should be of value in the drug discovery process.

  11. Optimization of Electrospray Ionization by Statistical Design of Experiments and Response Surface Methodology: Protein-Ligand Equilibrium Dissociation Constant Determinations

    Science.gov (United States)

    Pedro, Liliana; Van Voorhis, Wesley C.; Quinn, Ronald J.

    2016-09-01

    Electrospray ionization mass spectrometry (ESI-MS) binding studies between proteins and ligands under native conditions require that instrumental ESI source conditions are optimized if relative solution-phase equilibrium concentrations between the protein-ligand complex and free protein are to be retained. Instrumental ESI source conditions that simultaneously maximize the relative ionization efficiency of the protein-ligand complex over free protein and minimize the protein-ligand complex dissociation during the ESI process and the transfer from atmospheric pressure to vacuum are generally specific for each protein-ligand system and should be established when an accurate equilibrium dissociation constant (KD) is to be determined via titration. In this paper, a straightforward and systematic approach for ESI source optimization is presented. The method uses statistical design of experiments (DOE) in conjunction with response surface methodology (RSM) and is demonstrated for the complexes between Plasmodium vivax guanylate kinase ( PvGK) and two ligands: 5'-guanosine monophosphate (GMP) and 5'-guanosine diphosphate (GDP). It was verified that even though the ligands are structurally similar, the most appropriate ESI conditions for KD determination by titration are different for each.

  12. Design and optimization of pulsed Chemical Exchange Saturation Transfer MRI using a multiobjective genetic algorithm.

    Science.gov (United States)

    Yoshimaru, Eriko S; Randtke, Edward A; Pagel, Mark D; Cárdenas-Rodríguez, Julio

    2016-02-01

    Pulsed Chemical Exchange Saturation Transfer (CEST) MRI experimental parameters and RF saturation pulse shapes were optimized using a multiobjective genetic algorithm. The optimization was carried out for RF saturation duty cycles of 50% and 90%, and results were compared to continuous wave saturation and Gaussian waveform. In both simulation and phantom experiments, continuous wave saturation performed the best, followed by parameters and shapes optimized by the genetic algorithm and then followed by Gaussian waveform. We have successfully demonstrated that the genetic algorithm is able to optimize pulse CEST parameters and that the results are translatable to clinical scanners. PMID:26778301

  13. Quantitative chemical exchange saturation transfer (qCEST) MRI--RF spillover effect-corrected omega plot for simultaneous determination of labile proton fraction ratio and exchange rate.

    Science.gov (United States)

    Sun, Phillip Zhe; Wang, Yu; Dai, ZhuoZhi; Xiao, Gang; Wu, Renhua

    2014-01-01

    Chemical exchange saturation transfer (CEST) MRI is sensitive to dilute proteins and peptides as well as microenvironmental properties. However, the complexity of the CEST MRI effect, which varies with the labile proton content, exchange rate and experimental conditions, underscores the need for developing quantitative CEST (qCEST) analysis. Towards this goal, it has been shown that omega plot is capable of quantifying paramagnetic CEST MRI. However, the use of the omega plot is somewhat limited for diamagnetic CEST (DIACEST) MRI because it is more susceptible to direct radio frequency (RF) saturation (spillover) owing to the relatively small chemical shift. Recently, it has been found that, for dilute DIACEST agents that undergo slow to intermediate chemical exchange, the spillover effect varies little with the labile proton ratio and exchange rate. Therefore, we postulated that the omega plot analysis can be improved if RF spillover effect could be estimated and taken into account. Specifically, simulation showed that both labile proton ratio and exchange rate derived using the spillover effect-corrected omega plot were in good agreement with simulated values. In addition, the modified omega plot was confirmed experimentally, and we showed that the derived labile proton ratio increased linearly with creatine concentration (p plot for quantitative analysis of DIACEST MRI.

  14. Application of a chemical ion exchange model to transport cask surface decontamination

    International Nuclear Information System (INIS)

    Radionuclide contamination of stainless steel surfaces occurs during submersion in a spent fuel storage pool, Subsequent release or desorption of these contaminants from a nuclear fuel transportation cask surface under varying environmental conditions occasionally results in the phenomenon known as contamination 'weeping'. Experiments have been conducted to determine the applicability of a chemical ion exchange model to characterise the problem of cask contamination and release. Surface charge characteristics of Cr2O3 and stainless steel (304) powders have been measured to determine the potential for ion exchange at metal oxide-aqueous interfaces. The solubility of Co and Cs electrolytes at varying pH and the absorption characteristics of these ions on Cr2O3 and stainless steel powders in aqueous slurries have been studied. Experiments show that Co ions do reversibly absorb on these powder surfaces and, more specifically, that absorption occurs in the nominal pH range (pH = 4-6) of a boric acid moderated spent fuel pool. Desorption has been demonstrated to occur at pH≤3. Cs+ ions also have been shown to have an affinity for these surfaces although the reversibility of Cs+ bonding by H+ ion exchange has not been fully demonstrated. These results have significant implications for effective decontamination and coating processes used on nuclear fuel transportation casks. (author)

  15. Application of a chemical ion exchange model to transport cask surface decontamination

    International Nuclear Information System (INIS)

    Radionuclide contamination of stainless steel surfaces occur during submersion in a spent fuel storage pool. Subsequent release or desorption of these contaminants from a nuclear fuel transportation cask surface under varying environmental conditions occasionally results in the phenomenon known as contamination ''weeping.'' Experiments have been conducted to determine the applicability of a chemical ion-exchange model to characterize the problem of cask contamination and release. Surface charge characteristics of Cr2O3 and stainless steel (304) powders have been measured to determine the potential for ion exchange at metal oxide -- aqueous interfaces. The solubility of Co and Cs electrolytes at varying pH and the absorption characteristics of these ions on Cr2O3 and stainless steel powders in aqueous slurries have been studied. Experiments show that Co ions do reversibly adsorb on these powder surfaces and, more specifically, that adsorption occurs in the nominal pH range (pH = 4--6) of a boric acid-moderated spent fuel pool. Desorption has been demonstrated to occur at pH ≤ 3. Cs ions also have been shown to have an affinity for these surfaces although the reversibility of Cs+ bonding by H+ ion exchange has not been fully demonstrated. These results have significant implications for effective decontamination and coating processes used on nuclear fuel transportation casks. 8 refs., 5 figs

  16. Influence of Sulfolane on ESI-MS Measurements of Protein-Ligand Affinities

    Science.gov (United States)

    Yao, Yuyu; Richards, Michele R.; Kitova, Elena N.; Klassen, John S.

    2016-03-01

    The results of an investigation into the influence of sulfolane, a commonly used supercharging agent, on electrospray ionization mass spectrometry (ESI-MS) measurements of protein-ligand affinities are described. Binding measurements carried out on four protein-carbohydrate complexes, lysozyme with β- d-GlcNAc-(1→4)-β- d-GlcNAc-(1→4)-β- d-GlcNAc-(1→4)- d-GlcNAc, a single chain variable fragment and α- d-Gal-(1→2)-[α- d-Abe-(1→3)]-α- d-Man-OCH3, cholera toxin B subunit homopentamer with β- d-Gal-(1→3)-β- d-GalNAc-(1→4)[α- d-Neu5Ac-(2→3)]-β- d-Gal-(1→4)-β- d-Glc, and a fragment of galectin 3 and α- l-Fuc-(1→2)-β- d-Gal-(1→3)-β- d-GlcNAc-(1→3)-β- d-Gal-(1→4)-β- d-Glc, revealed that sulfolane generally reduces the apparent (as measured by ESI-MS) protein-ligand affinities. To establish the origin of this effect, a detailed study was undertaken using the lysozyme-tetrasaccharide interaction as a model system. Measurements carried out using isothermal titration calorimetry (ITC), circular dichroism, and nuclear magnetic resonance spectroscopies reveal that sulfolane reduces the binding affinity in solution but does not cause any significant change in the higher order structure of lysozyme or to the intermolecular interactions. These observations confirm that changes to the structure of lysozyme in bulk solution are not responsible for the supercharging effect induced by sulfolane. Moreover, the agreement between the ESI-MS and ITC-derived affinities indicates that there is no dissociation of the complex during ESI or in the gas phase (i.e., in-source dissociation). This finding suggests that supercharging of lysozyme by sulfolane is not related to protein unfolding during the ESI process. Binding measurements performed using liquid sample desorption ESI-MS revealed that protein supercharging with sulfolane can be achieved without a reduction in affinity.

  17. Study of multi-site chemical exchange in solution state by NMR: 1D experiments with multiply selective excitation

    Indian Academy of Sciences (India)

    Samanwita Pal

    2010-07-01

    Chemical exchange in solution state has been investigated traditionally by both 1D and 2D NMR, permitting the extraction of kinetic parameters (e.g. the spin-lattice relaxation time 1, the exchange rate constant and the activation parameters). This work demonstrates a simple 1D NMR approach employing multiply selective excitation to study multi-site exchange processes in solution, applying it to systems that exhibit three-site exchange. This approach involves simultaneous excitation of all - or a chosen subset of - the exchanging sites by using an appropriately modulated shaped radiofrequency pulse. The pulse sequence, as well as analysis is summarized. Significant features of the experiment, which relies on sign labelling of the exchanging sites, include considerably shorter experiment time compared to standard 2D exchange work, clear definition of the exchange time window and uniform pulse non-ideality effects for all the exchanging sites. Complete kinetic information is reported in the study of dynamic processes in superacid solutions of two weak bases, studied by 1H NMR. An analytical solution, leading to the determination of four rate parameters, is presented for proton exchange studies on these systems, which involve a mixture of two weak bases in arbitrary concentration ratio, and stoichiometric excess of the superacid.

  18. Influence of protonation, tautomeric, and stereoisomeric states on protein-ligand docking results.

    Science.gov (United States)

    ten Brink, Tim; Exner, Thomas E

    2009-06-01

    In this work, we present a systematical investigation of the influence of ligand protonation states, stereoisomers, and tautomers on results obtained with the two protein-ligand docking programs GOLD and PLANTS. These different states were generated with a fully automated tool, called SPORES (Structure PrOtonation and Recognition System). First, the most probable protonations, as defined by this rule based system, were compared to the ones stored in the well-known, manually revised CCDC/ASTEX data set. Then, to investigate the influence of the ligand protonation state on the docking results, different protonation states were created. Redocking and virtual screening experiments were conducted demonstrating that both docking programs have problems in identifying the correct protomer for each complex. Therefore, a preselection of plausible protomers or the improvement of the scoring functions concerning their ability to rank different molecules/states is needed. Additionally, ligand stereoisomers were tested for a subset of the CCDC/ASTEX set, showing similar problems regarding the ranking of these stereoisomers as the ranking of the protomers.

  19. Empirical scoring functions for advanced protein-ligand docking with PLANTS.

    Science.gov (United States)

    Korb, Oliver; Stützle, Thomas; Exner, Thomas E

    2009-01-01

    In this paper we present two empirical scoring functions, PLANTS(CHEMPLP) and PLANTS(PLP), designed for our docking algorithm PLANTS (Protein-Ligand ANT System), which is based on ant colony optimization (ACO). They are related, regarding their functional form, to parts of already published scoring functions and force fields. The parametrization procedure described here was able to identify several parameter settings showing an excellent performance for the task of pose prediction on two test sets comprising 298 complexes in total. Up to 87% of the complexes of the Astex diverse set and 77% of the CCDC/Astex clean listnc (noncovalently bound complexes of the clean list) could be reproduced with root-mean-square deviations of less than 2 A with respect to the experimentally determined structures. A comparison with the state-of-the-art docking tool GOLD clearly shows that this is, especially for the druglike Astex diverse set, an improvement in pose prediction performance. Additionally, optimized parameter settings for the search algorithm were identified, which can be used to balance pose prediction reliability and search speed.

  20. Water networks contribute to enthalpy/entropy compensation in protein-ligand binding.

    Science.gov (United States)

    Breiten, Benjamin; Lockett, Matthew R; Sherman, Woody; Fujita, Shuji; Al-Sayah, Mohammad; Lange, Heiko; Bowers, Carleen M; Heroux, Annie; Krilov, Goran; Whitesides, George M

    2013-10-16

    The mechanism (or mechanisms) of enthalpy-entropy (H/S) compensation in protein-ligand binding remains controversial, and there are still no predictive models (theoretical or experimental) in which hypotheses of ligand binding can be readily tested. Here we describe a particularly well-defined system of protein and ligands--human carbonic anhydrase (HCA) and a series of benzothiazole sulfonamide ligands with different patterns of fluorination--that we use to define enthalpy/entropy (H/S) compensation in this system thermodynamically and structurally. The binding affinities of these ligands (with the exception of one ligand, in which the deviation is understood) to HCA are, despite differences in fluorination pattern, indistinguishable; they nonetheless reflect significant and compensating changes in enthalpy and entropy of binding. Analysis reveals that differences in the structure and thermodynamic properties of the waters surrounding the bound ligands are an important contributor to the observed H/S compensation. These results support the hypothesis that the molecules of water filling the active site of a protein, and surrounding the ligand, are as important as the contact interactions between the protein and the ligand for biomolecular recognition, and in determining the thermodynamics of binding.

  1. Effect of fluorescently labeling protein probes on kinetics of protein-ligand reactions.

    Science.gov (United States)

    Sun, Y S; Landry, J P; Fei, Y Y; Zhu, X D; Luo, J T; Wang, X B; Lam, K S

    2008-12-01

    We studied the effect of fluorescently labeling proteins on protein-ligand reactions. Unlabeled ligands (streptavidin-binding peptides and rabbit immunoglobulin G (IgG) as antigen targets) are immobilized on epoxy-functionalized glass slides. Unlabeled and Cy3-labeled protein probes from the same batch (streptavidin and goat antibodies) subsequently react with the surface-immobilized targets. By monitoring in situ the surface mass density change using an oblique-incidence reflectivity difference scanning microscope (a label-free detector), we measured k(on) and k(off) for streptavidin-peptide reactions and antibody-antigen reaction. We found that (1) equilibrium dissociation constants, defined as K(D) = k(off)/k(on), for streptavidin-peptide reactions increases by a factor of 3-4 when the solution-phase streptavidin is labeled with Cy3 dye and (2) K(D) for reactions of solution-phase goat anti-rabbit antibodies with rabbit IgG targets also change significantly when the goat antibodies are labeled with Cy3 dye. PMID:18991423

  2. Application of Hydration Thermodynamics to the Evaluation of Protein Structures and Protein-Ligand Binding

    Directory of Open Access Journals (Sweden)

    Yuichi Harano

    2012-08-01

    Full Text Available Discovering the mechanism that controls the three-dimensional structures of proteins, which are closely related to their biological functions, remains a challenge in modern biological science, even for small proteins. From a thermodynamic viewpoint, the native structure of a protein can be understood as the global minimum of the free energy landscape of the protein-water system. However, it is still difficult to describe the energetics of protein stability in an effective manner. Recently, our group developed a free energy function with an all-atomic description for a protein that focuses on hydration thermodynamics. The validity of the function was examined using structural decoy sets that provide numerous misfolded “non-native” structures. For all targeted sets, the function was able to identify the experimentally determined native structure as the best structure. The energy function can also be used to calculate the binding free energy of a protein with ligands. I review the physicochemical theories employed in the development of the free energy function and recent studies evaluating protein structure stability and protein-ligand binding affinities that use this function.

  3. Mechanistic insight into gramicidin-based detection of protein-ligand interactions via sensitized photoinactivation

    Energy Technology Data Exchange (ETDEWEB)

    Rokitskaya, Tatyana I; Kotova, Elena A; Antonenko, Yuri N [Belozersky Institute of Physico-Chemical Biology, Moscow State University, Moscow 119991 (Russian Federation); Macrae, Michael X; Blake, Steven; Yang, Jerry [Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, MC 0358, La Jolla, CA 92093-0358 (United States); Egorova, Natalya S, E-mail: jerryyang@ucsd.ed, E-mail: antonen@genebee.msu.s [Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, 117871 Moscow (Russian Federation)

    2010-11-17

    Among the many challenges for the development of ion channel-based sensors is the poor understanding of how to engineer modified transmembrane pores with tailored functionality that can respond to external stimuli. Here, we use the method of sensitized photoinactivation of gramicidin A (gA) channels in planar bilayer lipid membranes to help elucidate the underlying mechanistic details for changes in macroscopic transmembrane ionic current observed upon interaction of C-terminally attached gA ligands with specific proteins in solution. Three different systems were studied: (i) carbonic anhydrase (CA) and gA-sulfonamide, (ii) PSD-95 protein (belonging to the 'PDZ domain-containing protein') and a gA analog carrying the KGGHRRSARYLESSV peptide sequence at the C-terminus, and (iii) an anti-biotin antibody and gA-biotin. The results challenge a previously proposed mechanistic hypothesis suggesting that protein-induced current suppression is due to steric blockage of the ion passage through gA channels, while they reveal new insight for consideration in alternative mechanistic models. Additionally, we demonstrate that the length of a linker between the ligand and the gA channel may be less important for gramicidin-based detection of monovalent compared to multivalent protein-ligand interactions. These studies collectively shed new light on the mechanism of protein-induced current alterations in bilayer recordings of gA derivatives, which may be important in the design of new gramicidin-based sensors.

  4. Mechanistic insight into gramicidin-based detection of protein-ligand interactions via sensitized photoinactivation

    Science.gov (United States)

    Rokitskaya, Tatyana I.; Macrae, Michael X.; Blake, Steven; Egorova, Natalya S.; Kotova, Elena A.; Yang, Jerry; Antonenko, Yuri N.

    2010-11-01

    Among the many challenges for the development of ion channel-based sensors is the poor understanding of how to engineer modified transmembrane pores with tailored functionality that can respond to external stimuli. Here, we use the method of sensitized photoinactivation of gramicidin A (gA) channels in planar bilayer lipid membranes to help elucidate the underlying mechanistic details for changes in macroscopic transmembrane ionic current observed upon interaction of C-terminally attached gA ligands with specific proteins in solution. Three different systems were studied: (i) carbonic anhydrase (CA) and gA-sulfonamide, (ii) PSD-95 protein (belonging to the 'PDZ domain-containing protein') and a gA analog carrying the KGGHRRSARYLESSV peptide sequence at the C-terminus, and (iii) an anti-biotin antibody and gA-biotin. The results challenge a previously proposed mechanistic hypothesis suggesting that protein-induced current suppression is due to steric blockage of the ion passage through gA channels, while they reveal new insight for consideration in alternative mechanistic models. Additionally, we demonstrate that the length of a linker between the ligand and the gA channel may be less important for gramicidin-based detection of monovalent compared to multivalent protein-ligand interactions. These studies collectively shed new light on the mechanism of protein-induced current alterations in bilayer recordings of gA derivatives, which may be important in the design of new gramicidin-based sensors.

  5. Empirical scoring functions for advanced protein-ligand docking with PLANTS.

    Science.gov (United States)

    Korb, Oliver; Stützle, Thomas; Exner, Thomas E

    2009-01-01

    In this paper we present two empirical scoring functions, PLANTS(CHEMPLP) and PLANTS(PLP), designed for our docking algorithm PLANTS (Protein-Ligand ANT System), which is based on ant colony optimization (ACO). They are related, regarding their functional form, to parts of already published scoring functions and force fields. The parametrization procedure described here was able to identify several parameter settings showing an excellent performance for the task of pose prediction on two test sets comprising 298 complexes in total. Up to 87% of the complexes of the Astex diverse set and 77% of the CCDC/Astex clean listnc (noncovalently bound complexes of the clean list) could be reproduced with root-mean-square deviations of less than 2 A with respect to the experimentally determined structures. A comparison with the state-of-the-art docking tool GOLD clearly shows that this is, especially for the druglike Astex diverse set, an improvement in pose prediction performance. Additionally, optimized parameter settings for the search algorithm were identified, which can be used to balance pose prediction reliability and search speed. PMID:19125657

  6. Influence of protonation, tautomeric, and stereoisomeric states on protein-ligand docking results.

    Science.gov (United States)

    ten Brink, Tim; Exner, Thomas E

    2009-06-01

    In this work, we present a systematical investigation of the influence of ligand protonation states, stereoisomers, and tautomers on results obtained with the two protein-ligand docking programs GOLD and PLANTS. These different states were generated with a fully automated tool, called SPORES (Structure PrOtonation and Recognition System). First, the most probable protonations, as defined by this rule based system, were compared to the ones stored in the well-known, manually revised CCDC/ASTEX data set. Then, to investigate the influence of the ligand protonation state on the docking results, different protonation states were created. Redocking and virtual screening experiments were conducted demonstrating that both docking programs have problems in identifying the correct protomer for each complex. Therefore, a preselection of plausible protomers or the improvement of the scoring functions concerning their ability to rank different molecules/states is needed. Additionally, ligand stereoisomers were tested for a subset of the CCDC/ASTEX set, showing similar problems regarding the ranking of these stereoisomers as the ranking of the protomers. PMID:19453150

  7. Microbial, Physical and Chemical Drivers of COS and 18O-CO2 Exchange in Soils

    Science.gov (United States)

    Meredith, L. K.; Boye, K.; Whelan, M.; Pang, E.; von Sperber, C.; Brueggemann, N.; Berry, J. A.; Welander, P. V.

    2015-12-01

    Carbonyl sulfide (COS) and the oxygen isotope composition (δ18O) of CO2 are potential tools for differentiating the contributions of photosynthesis and respiration to the balance of global carbon cycling. These processes are coupled at the leaf level via the enzyme carbonic anhydrase (CA), which hydrolyzes CO2 in the first biochemical step of the photosynthetic pathway (CO2 + H2O ⇌ HCO3- + H+) and correspondingly structural analogue COS (COS + H2O → CO2 + H2S). CA also accelerates the exchange of oxygen isotopes between CO2 and H2O leading to a distinct isotopic imprint [1]. The biogeochemical cycles of these tracers include significant, yet poorly characterized soil processes that challenge their utility for probing the carbon cycle. In soils, microbial CA also hydrolyze COS and accelerate O isotope exchange between CO2 and soil water. Soils have been observed to emit COS by undetermined processes. To account for these soil processes, measurements are needed to identify the key microbial, chemical, and physical factors. In this study, we survey COS and δ18O exchange in twenty different soils spanning a variety of biomes and soil properties. By comparing COS fluxes and δ18O-CO2 values emitted from moist soils we investigate whether the same types of CA catalyze these two processes. Additionally, we seek to identify the potential chemical drivers of COS emissions by measuring COS fluxes in dry soils. These data are compared with soil physical (bulk density, volumetric water content, texture), chemical (pH, elemental analysis, sulfate, sulfur K-edge XANES), and microbial measurements (biomass and phylogeny). Furthermore, we determine the abundance and diversity of CA-encoding genes to directly link CA with measured soil function. This work will define the best predictors for COS fluxes and δ18O-CO2 values from our suite of biogeochemical measurements. The suitability of identified predictor variables can be tested in follow-up studies and applied for modeling

  8. Fast simulation and optimization of pulse-train chemical exchange saturation transfer (CEST) imaging

    International Nuclear Information System (INIS)

    Chemical exchange saturation transfer (CEST) MRI has been increasingly applied to detect dilute solutes and physicochemical properties, with promising in vivo applications. Whereas CEST imaging has been implemented with continuous wave (CW) radio-frequency irradiation on preclinical scanners, pulse-train irradiation is often chosen on clinical systems. Therefore, it is necessary to optimize pulse-train CEST imaging, particularly important for translational studies. Because conventional Bloch–McConnell formulas are not in the form of homogeneous differential equations, the routine simulation approach simulates the evolving magnetization step by step, which is time consuming. Herein we developed a computationally efficient numerical solution using matrix iterative analysis of homogeneous Bloch–McConnell equations. The proposed algorithm requires simulation of pulse-train CEST MRI magnetization within one irradiation repeat, with 99% computation time reduction from that of conventional approach under typical experimental conditions. The proposed solution enables determination of labile proton ratio and exchange rate from pulse-train CEST MRI experiment, within 5% from those determined from quantitative CW-CEST MRI. In addition, the structural similarity index analysis shows that the dependence of CEST contrast on saturation pulse flip angle and duration between simulation and experiment was 0.98  ±  0.01, indicating that the proposed simulation algorithm permits fast optimization and quantification of pulse-train CEST MRI. (paper)

  9. Fast simulation and optimization of pulse-train chemical exchange saturation transfer (CEST) imaging.

    Science.gov (United States)

    Xiao, Gang; Sun, Phillip Zhe; Wu, Renhua

    2015-06-21

    Chemical exchange saturation transfer (CEST) MRI has been increasingly applied to detect dilute solutes and physicochemical properties, with promising in vivo applications. Whereas CEST imaging has been implemented with continuous wave (CW) radio-frequency irradiation on preclinical scanners, pulse-train irradiation is often chosen on clinical systems. Therefore, it is necessary to optimize pulse-train CEST imaging, particularly important for translational studies. Because conventional Bloch-McConnell formulas are not in the form of homogeneous differential equations, the routine simulation approach simulates the evolving magnetization step by step, which is time consuming. Herein we developed a computationally efficient numerical solution using matrix iterative analysis of homogeneous Bloch-McConnell equations. The proposed algorithm requires simulation of pulse-train CEST MRI magnetization within one irradiation repeat, with 99% computation time reduction from that of conventional approach under typical experimental conditions. The proposed solution enables determination of labile proton ratio and exchange rate from pulse-train CEST MRI experiment, within 5% from those determined from quantitative CW-CEST MRI. In addition, the structural similarity index analysis shows that the dependence of CEST contrast on saturation pulse flip angle and duration between simulation and experiment was 0.98 ± 0.01, indicating that the proposed simulation algorithm permits fast optimization and quantification of pulse-train CEST MRI. PMID:26020414

  10. Dual Exchange in PCN-333: A Facile Strategy to Chemically Robust Mesoporous Chromium Metal-Organic Framework with Functional Groups.

    Science.gov (United States)

    Park, Jihye; Feng, Dawei; Zhou, Hong-Cai

    2015-09-16

    A facile preparation of a mesoporous Cr-MOF, PCN-333(Cr) with functional group, has been demonstrated through a dual exchange strategy, involving a sequential ligand exchange and metal metathesis process. After optimization of the exchange system, the functionalized PCN-333(Cr), N3-PCN-333(Cr) shows well maintained crystallinity, porosity, as well as much improved chemical stability. Because of the exceptionally large pores (∼5.5 nm) in PCN-333(Cr), a secondary functional moiety, Zn-TEPP with a size of 18 Å × 18 Å, has been successfully clicked into the framework. In this article, we have also analyzed kinetics and thermodynamics during dual exchange process, showing our attempts to interpret the exchange event in the PCN-333. Our findings not only provide a highly stable mesoporous Cr-MOF platform for expanding MOF-based applications, but also suggest a route to functionalized Cr-MOF which may have not been achievable through conventional approaches.

  11. 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.

  12. Kinetic bottlenecks to chemical exchange rates for deep-sea animals – Part 1: Oxygen

    Directory of Open Access Journals (Sweden)

    E. T. Peltzer

    2012-10-01

    Full Text Available Ocean warming will reduce dissolved oxygen concentrations which can pose challenges to marine life. Oxygen limits are traditionally reported simply as a static concentration thresholds with no temperature, pressure or flow rate dependency. Here we treat the oceanic oxygen supply potential for heterotrophic consumption as a dynamic molecular exchange problem analogous to familiar gas exchange processes at the sea surface. A combination of the purely physico-chemical oceanic properties temperature, hydrostatic pressure, and oxygen concentration defines the ability of the ocean to supply oxygen to any given animal. This general oceanic oxygen supply potential is modulated by animal specific properties such as the diffusive boundary layer thickness to define and limit maximal oxygen supply rates. Here we combine all these properties into formal, mechanistic equations defining novel oceanic properties that subsume various relevant classical oceanographic parameters to better visualize, map, comprehend, and predict the impact of ocean deoxygenation on aerobic life. By explicitly including temperature and hydrostatic pressure into our quantities, various ocean regions ranging from the cold deep-sea to warm, coastal seas can be compared. We define purely physico-chemical quantities to describe the oceanic oxygen supply potential, but also quantities that contain organism-specific properties which in a most generalized way describe general concepts and dependencies. We apply these novel quantities to example oceanic profiles around the world and find that temperature and pressure dependencies of diffusion and partial pressure create zones of greatest physical constriction on oxygen supply typically at around 1000 m depth, which coincides with oxygen concentration minimum zones. In these zones, which comprise the bulk of the world ocean, ocean warming and deoxygenation have a clear negative effect for aerobic life. In some shallow and warm waters the

  13. A scalable and accurate method for classifying protein-ligand binding geometries using a MapReduce approach.

    Science.gov (United States)

    Estrada, T; Zhang, B; Cicotti, P; Armen, R S; Taufer, M

    2012-07-01

    We present a scalable and accurate method for classifying protein-ligand binding geometries in molecular docking. Our method is a three-step process: the first step encodes the geometry of a three-dimensional (3D) ligand conformation into a single 3D point in the space; the second step builds an octree by assigning an octant identifier to every single point in the space under consideration; and the third step performs an octree-based clustering on the reduced conformation space and identifies the most dense octant. We adapt our method for MapReduce and implement it in Hadoop. The load-balancing, fault-tolerance, and scalability in MapReduce allow screening of very large conformation spaces not approachable with traditional clustering methods. We analyze results for docking trials for 23 protein-ligand complexes for HIV protease, 21 protein-ligand complexes for Trypsin, and 12 protein-ligand complexes for P38alpha kinase. We also analyze cross docking trials for 24 ligands, each docking into 24 protein conformations of the HIV protease, and receptor ensemble docking trials for 24 ligands, each docking in a pool of HIV protease receptors. Our method demonstrates significant improvement over energy-only scoring for the accurate identification of native ligand geometries in all these docking assessments. The advantages of our clustering approach make it attractive for complex applications in real-world drug design efforts. We demonstrate that our method is particularly useful for clustering docking results using a minimal ensemble of representative protein conformational states (receptor ensemble docking), which is now a common strategy to address protein flexibility in molecular docking. PMID:22658682

  14. Coupling Protein Side-Chain and Backbone Flexibility Improves the Re-design of Protein-Ligand Specificity.

    Directory of Open Access Journals (Sweden)

    Noah Ollikainen

    Full Text Available Interactions between small molecules and proteins play critical roles in regulating and facilitating diverse biological functions, yet our ability to accurately re-engineer the specificity of these interactions using computational approaches has been limited. One main difficulty, in addition to inaccuracies in energy functions, is the exquisite sensitivity of protein-ligand interactions to subtle conformational changes, coupled with the computational problem of sampling the large conformational search space of degrees of freedom of ligands, amino acid side chains, and the protein backbone. Here, we describe two benchmarks for evaluating the accuracy of computational approaches for re-engineering protein-ligand interactions: (i prediction of enzyme specificity altering mutations and (ii prediction of sequence tolerance in ligand binding sites. After finding that current state-of-the-art "fixed backbone" design methods perform poorly on these tests, we develop a new "coupled moves" design method in the program Rosetta that couples changes to protein sequence with alterations in both protein side-chain and protein backbone conformations, and allows for changes in ligand rigid-body and torsion degrees of freedom. We show significantly increased accuracy in both predicting ligand specificity altering mutations and binding site sequences. These methodological improvements should be useful for many applications of protein-ligand design. The approach also provides insights into the role of subtle conformational adjustments that enable functional changes not only in engineering applications but also in natural protein evolution.

  15. Consistent two-dimensional visualization of protein-ligand complex series

    Directory of Open Access Journals (Sweden)

    Stierand Katrin

    2011-06-01

    Full Text Available Abstract Background The comparative two-dimensional graphical representation of protein-ligand complex series featuring different ligands bound to the same active site offers a quick insight in their binding mode differences. In comparison to arbitrary orientations of the residue molecules in the individual complex depictions a consistent placement improves the legibility and comparability within the series. The automatic generation of such consistent layouts offers the possibility to apply it to large data sets originating from computer-aided drug design methods. Results We developed a new approach, which automatically generates a consistent layout of interacting residues for a given series of complexes. Based on the structural three-dimensional input information, a global two-dimensional layout for all residues of the complex ensemble is computed. The algorithm incorporates the three-dimensional adjacencies of the active site residues in order to find an universally valid circular arrangement of the residues around the ligand. Subsequent to a two-dimensional ligand superimposition step, a global placement for each residue is derived from the set of already placed ligands. The method generates high-quality layouts, showing mostly overlap-free solutions with molecules which are displayed as structure diagrams providing interaction information in atomic detail. Application examples document an improved legibility compared to series of diagrams whose layouts are calculated independently from each other. Conclusions The presented method extends the field of complex series visualizations. A series of molecules binding to the same protein active site is drawn in a graphically consistent way. Compared to existing approaches these drawings substantially simplify the visual analysis of large compound series.

  16. Exploring the composition of protein-ligand binding sites on a large scale.

    Directory of Open Access Journals (Sweden)

    Nickolay A Khazanov

    Full Text Available The residue composition of a ligand binding site determines the interactions available for diffusion-mediated ligand binding, and understanding general composition of these sites is of great importance if we are to gain insight into the functional diversity of the proteome. Many structure-based drug design methods utilize such heuristic information for improving prediction or characterization of ligand-binding sites in proteins of unknown function. The Binding MOAD database if one of the largest curated sets of protein-ligand complexes, and provides a source of diverse, high-quality data for establishing general trends of residue composition from currently available protein structures. We present an analysis of 3,295 non-redundant proteins with 9,114 non-redundant binding sites to identify residues over-represented in binding regions versus the rest of the protein surface. The Binding MOAD database delineates biologically-relevant "valid" ligands from "invalid" small-molecule ligands bound to the protein. Invalids are present in the crystallization medium and serve no known biological function. Contacts are found to differ between these classes of ligands, indicating that residue composition of biologically relevant binding sites is distinct not only from the rest of the protein surface, but also from surface regions capable of opportunistic binding of non-functional small molecules. To confirm these trends, we perform a rigorous analysis of the variation of residue propensity with respect to the size of the dataset and the content bias inherent in structure sets obtained from a large protein structure database. The optimal size of the dataset for establishing general trends of residue propensities, as well as strategies for assessing the significance of such trends, are suggested for future studies of binding-site composition.

  17. The radiometric analysis of non-radioactive materials by chemical exchange

    International Nuclear Information System (INIS)

    The use of radioisotopes to measure the composition of different materials via chemical exchange within an instrument is described. The product of the reaction is a radioactive gas which is counted and serves as the indicator of measurement. This method has been applied to a number of different liquids and gases for their specific and sensitive determination. The chief limiting condition on sensitivity is imposed by the specific activity of the radiochemical component. Where high specific activities are available, sensitivity in terms of chemical quantity will be very great. The recent development of quinol- Kr85 clathrate compounds has provided a basic radiochemical source which not only provides high specific activities at low cost but also excellent half-life and energy characteristics. These clathrate compounds can be oxidized only by very strong oxidizing agents, such as ozone to release Kr85. When coupled with a salt, such as sodium chlorite, the sensing of reducing materials such as SO2 may be accomplished. Two applications of the radiometric technique employing clathrates are described. The first is the development of a balloon-borne sonde for the meteorological analysis of ozone in the upper atmosphere. The other is its use in air pollution and process control work in the form of a portable analyser. Different gases may be analysed by this device by merely changing the radiochemical reaction cell. (author)

  18. Cation exchange on the nanoscale: an emerging technique for new material synthesis, device fabrication, and chemical sensing.

    Science.gov (United States)

    Rivest, Jessy B; Jain, Prashant K

    2013-01-01

    Cation exchange is an age-old technique for the chemical conversion of liquids or extended solids by place-exchanging the cations in an ionic material with a different set of cations. The technique is undergoing a major revival with the advent of high-quality nanocrystals: researchers are now able to overcome the limitations in bulk systems and fully exploit cation exchange for materials synthesis and discovery via rapid, low-temperature transformations in the solid state. In this tutorial review, we discuss cation exchange as a promising materials synthesis and discovery tool. Exchange on the nanoscale exhibits some unique attributes: rapid kinetics at room temperature (orders of magnitude faster than in the bulk) and the tuning of reactivity via control of nanocrystal size, shape, and surface faceting. These features make cation exchange a convenient tool for accessing nanocrystal compositions and morphologies for which conventional synthesis may not be established. A simple exchange reaction allows extension of nanochemistry to a larger part of the periodic table, beyond the typical gamut of II-VI, IV-VI, and III-V materials. Cation exchange transformations in nanocrystals can be topotactic and size- and shape-conserving, allowing nanocrystals synthesized by conventional methods to be used as templates for production of compositionally novel, multicomponent, or doped nanocrystals. Since phases and compositions resulting from an exchange reaction can be kinetically controlled, rather than governed by the phase diagram, nanocrystals of metastable and hitherto inaccessible compositions are attainable. Outside of materials synthesis, applications for cation exchange exist in water purification, chemical staining, and sensing. Since nanoscale cation exchange occurs rapidly at room temperature, it can be integrated with sensitive environments such as those in biological systems. Cation exchange is already allowing access to a variety of new materials and processes

  19. Biomimetic macroporous hydrogels: protein ligand distribution and cell response to the ligand architecture in the scaffold.

    Science.gov (United States)

    Savina, Irina N; Dainiak, Maria; Jungvid, Hans; Mikhalovsky, Sergey V; Galaev, Igor Yu

    2009-01-01

    Macroporous hydrogels (MHs), cryogels, are a new type of biomaterials for tissue engineering that can be produced from any natural or synthetic polymer that forms a gel. Synthetic MHs are rendered bioactive by surface or bulk modifications with extracellular matrix components. In this study, cell response to the architecture of protein ligands, bovine type-I collagen (CG) and human fibrinogen (Fg), immobilised using different methods on poly(2-hydroxyethyl methacrylate) (pHEMA) macroporous hydrogels (MHs) was analysed. Bulk modification was performed by cross-linking cryo-co-polymerisation of HEMA and poly(ethylene glycol)diacrylate (PEGA) in the presence of proteins (CG/pHEMA and Fg/pHEMA MHs). The polymer surface was modified by covalent immobilisation of the proteins to the active epoxy (ep) groups present on pHEMA after hydrogel fabrication (CG-epHEMA and Fg-epHEMA MHs). The concentration of proteins in protein/pHEMA and protein-epHEMA MHs was 80-85 and 130-140 mug/ml hydrogel, respectively. It was demonstrated by immunostaining and confocal laser scanning microscopy that bulk modification resulted in spreading of CG in the polymer matrix and spot-like distribution of Fg. On the contrary, surface modification resulted in spot-like distribution of CG and uniform spreading of Fg, which evenly coated the surface. Proliferation rate of fibroblasts was higher on MHs with even distribution of the ligands, i.e., on Fg-epHEMA and CG/pHEMA. After 30 days of growth, fibroblasts formed several monolayers and deposited extracellular matrix filling the pores of these MHs. The best result in terms of cell proliferation was obtained on Fg-epHEMA. The ligands displayed on surface of these scaffolds were in native conformation, while in bulk-modified CG/pHEMA MHs most of the proteins were buried inside the polymer matrix and were less accessible for interactions with specific antibodies and cells. The method used for MH modification with bioligands strongly affects spatial

  20. Chemical exchange saturation transfer MR imaging of Parkinson's disease at 3 Tesla

    International Nuclear Information System (INIS)

    To demonstrate the feasibility of using chemical exchange saturation transfer (CEST) imaging to detect Parkinson's disease (PD) in patients at 3 Tesla. Twenty-seven PD patients (17 men and 10 women; age range, 54-77 years) and 22 age-matched normal controls (13 men and 9 women; age range, 55-73 years) were examined on a 3-Tesla MRI system. Magnetization transfer spectra with 31 different frequency offsets (-6 to 6 ppm) were acquired at two transverse slices of the head, including the basal ganglia and midbrain. One-way analysis of variance tests was used to compare the differences in CEST imaging signals between PD patients and normal controls. Total CEST signal between the offsets of 0 and 4 ppm in the substantia nigra was significantly lower in PD patients than in normal controls (P = 0.006), which could be associated with the loss of dopaminergic neurons. Protein-based CEST imaging signals at the offset of 3.5 ppm in the globus pallidus, putamen and caudate were significantly increased in PD patients, compared to normal controls (P < 0.001, P = 0.003, P < 0.001, respectively). CEST imaging signals could potentially serve as imaging biomarkers to aid in the non-invasive molecular diagnosis of PD. (orig.)

  1. Chemical exchange saturation transfer MR imaging of Parkinson's disease at 3 Tesla

    Energy Technology Data Exchange (ETDEWEB)

    Li, Chunmei; Peng, Shuai; Wang, Rui; Chen, Min [Beijing Hospital, Department of Radiology, Beijing (China); Chen, Haibo; Su, Wen [Beijing Hospital, Department of Neurology, Beijing (China); Zhao, Xuna [Peking University, Center for MRI Research and Beijing City Key Lab for Medical Physics and Engineering, Beijing (China); Zhou, Jinyuan [Johns Hopkins University, Department of Radiology, Baltimore, MD (United States)

    2014-10-15

    To demonstrate the feasibility of using chemical exchange saturation transfer (CEST) imaging to detect Parkinson's disease (PD) in patients at 3 Tesla. Twenty-seven PD patients (17 men and 10 women; age range, 54-77 years) and 22 age-matched normal controls (13 men and 9 women; age range, 55-73 years) were examined on a 3-Tesla MRI system. Magnetization transfer spectra with 31 different frequency offsets (-6 to 6 ppm) were acquired at two transverse slices of the head, including the basal ganglia and midbrain. One-way analysis of variance tests was used to compare the differences in CEST imaging signals between PD patients and normal controls. Total CEST signal between the offsets of 0 and 4 ppm in the substantia nigra was significantly lower in PD patients than in normal controls (P = 0.006), which could be associated with the loss of dopaminergic neurons. Protein-based CEST imaging signals at the offset of 3.5 ppm in the globus pallidus, putamen and caudate were significantly increased in PD patients, compared to normal controls (P < 0.001, P = 0.003, P < 0.001, respectively). CEST imaging signals could potentially serve as imaging biomarkers to aid in the non-invasive molecular diagnosis of PD. (orig.)

  2. Severe Acute Respiratory Syndrome-Coronavirus Papain-Like Novel Protease Inhibitors: Design, Synthesis, Protein-Ligand X-ray Structure and Biological Evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Arun K.; Takayama, Jun; Rao, Kalapala Venkateswar; Ratia, Kiira; Chaudhuri, Rima; Mulhearn, Debbie C.; Lee, Hyun; Nichols, Daniel B.; Baliji, Surendranath; Baker, Susan C.; Johnson, Michael E.; Mesecar, Andrew D. (Purdue); (UC); (UIC)

    2012-02-21

    The design, synthesis, X-ray crystal structure, molecular modeling, and biological evaluation of a series of new generation SARS-CoV PLpro inhibitors are described. A new lead compound 3 (6577871) was identified via high-throughput screening of a diverse chemical library. Subsequently, we carried out lead optimization and structure-activity studies to provide a series of improved inhibitors that show potent PLpro inhibition and antiviral activity against SARS-CoV infected Vero E6 cells. Interestingly, the (S)-Me inhibitor 15h (enzyme IC{sub 50} = 0.56 {mu}M; antiviral EC{sub 50} = 9.1 {mu}M) and the corresponding (R)-Me 15g (IC{sub 50} = 0.32 {mu}M; antiviral EC{sub 50} = 9.1 {mu}M) are the most potent compounds in this series, with nearly equivalent enzymatic inhibition and antiviral activity. A protein-ligand X-ray structure of 15g-bound SARS-CoV PLpro and a corresponding model of 15h docked to PLpro provide intriguing molecular insight into the ligand-binding site interactions.

  3. Nuclear overhauser enhancement mediated chemical exchange saturation transfer imaging at 7 Tesla in glioblastoma patients.

    Directory of Open Access Journals (Sweden)

    Daniel Paech

    Full Text Available BACKGROUND AND PURPOSE: Nuclear Overhauser Enhancement (NOE mediated chemical exchange saturation transfer (CEST is a novel magnetic resonance imaging (MRI technique on the basis of saturation transfer between exchanging protons of tissue proteins and bulk water. The purpose of this study was to evaluate and compare the information provided by three dimensional NOE mediated CEST at 7 Tesla (7T and standard MRI in glioblastoma patients. PATIENTS AND METHODS: Twelve patients with newly diagnosed histologically proven glioblastoma were enrolled in this prospective ethics committee-approved study. NOE mediated CEST contrast was acquired with a modified three-dimensional gradient-echo sequence and asymmetry analysis was conducted at 3.3 ppm (B1 = 0.7 µT to calculate the magnetization transfer ratio asymmetry (MTR(asym. Contrast enhanced T1 (CE-T1 and T2-weighted images were acquired at 3T and used for data co-registration and comparison. RESULTS: Mean NOE mediated CEST signal based on MTR(asym values over all patients was significantly increased (p<0.001 in CE-T1 tumor (-1.99 ± 1.22%, tumor necrosis (-1.36 ± 1.30% and peritumoral CEST hyperintensities (PTCH within T2 edema margins (-3.56 ± 1.24% compared to contralateral normal appearing white matter (-8.38 ± 1.19%. In CE-T1 tumor (p = 0.015 and tumor necrosis (p<0.001 mean MTR(asym values were significantly higher than in PTCH. Extent of the surrounding tumor hyperintensity was smaller in eight out of 12 patients on CEST than on T2-weighted images, while four displayed at equal size. In all patients, isolated high intensity regions (0.40 ± 2.21% displayed on CEST within the CE-T1 tumor that were not discernible on CE-T1 or T2-weighted images. CONCLUSION: NOE mediated CEST Imaging at 7 T provides additional information on the structure of peritumoral hyperintensities in glioblastoma and displays isolated high intensity regions within the CE-T1 tumor that cannot be acquired on CE-T1 or T2

  4. Novel Chemically Stable Er3+-Yb3+ Codopded Phosphate Glass for Ion-Exchanged Active Waveguide Devices

    Institute of Scientific and Technical Information of China (English)

    陈宝玉; 赵士龙; 胡丽丽

    2003-01-01

    A novel Er3+-Yb3+ codoped phosphate glass,which combines good chemical durability with good spectroscopic properties,is developed for the ion-exchange process.The relevant properties of this glass are presented for reference in the design and modelling of ion-exchanged active waveguide devices.The weight-loss rate of this glass is 1.45 × 10-5 g.cm-2.h-1 in boiling water,which is comparable to that of Kigre's Q-246 silicate glass.The emission cross section of Er3+ in this glass is calculated to be 0.72 × 10-20 cm2 using the McCumber theory.It is found that a planar waveguide with three modes at 632.8 nm is readily realized in this glass from our primary ion-exchange experiments.

  5. Protein-specific force field derived from the fragment molecular orbital method can improve protein-ligand binding interactions.

    Science.gov (United States)

    Chang, Le; Ishikawa, Takeshi; Kuwata, Kazuo; Takada, Shoji

    2013-05-30

    Accurate computational estimate of the protein-ligand binding affinity is of central importance in rational drug design. To improve accuracy of the molecular mechanics (MM) force field (FF) for protein-ligand simulations, we use a protein-specific FF derived by the fragment molecular orbital (FMO) method and by the restrained electrostatic potential (RESP) method. Applying this FMO-RESP method to two proteins, dodecin, and lysozyme, we found that protein-specific partial charges tend to differ more significantly from the standard AMBER charges for isolated charged atoms. We did not see the dependence of partial charges on the secondary structure. Computing the binding affinities of dodecin with five ligands by MM PBSA protocol with the FMO-RESP charge set as well as with the standard AMBER charges, we found that the former gives better correlation with experimental affinities than the latter. While, for lysozyme with five ligands, both charge sets gave similar and relatively accurate estimates of binding affinities. PMID:23420697

  6. Development of the Knowledge-based & Empirical Combined Scoring Algorithm (KECSA) to Score Protein-Ligand Interactions

    Science.gov (United States)

    Zheng, Zheng

    2013-01-01

    We describe a novel knowledge-based protein-ligand scoring function that employs a new definition for the reference state, allowing us to relate a statistical potential to a Lennard-Jones (LJ) potential. In this way, the LJ potential parameters were generated from protein-ligand complex structural data contained in the PDB. Forty-nine types of atomic pairwise interactions were derived using this method, which we call the knowledge-based and empirical combined scoring algorithm (KECSA). Two validation benchmarks were introduced to test the performance of KECSA. The first validation benchmark included two test sets that address the training-set and enthalpy/entropy of KECSA The second validation benchmark suite included two large-scale and five small-scale test sets to compare the reproducibility of KECSA with respect to two empirical score functions previously developed in our laboratory (LISA and LISA+), as well as to other well-known scoring methods. Validation results illustrate that KECSA shows improved performance in all test sets when compared with other scoring methods especially in its ability to minimize the RMSE. LISA and LISA+ displayed similar performance using the correlation coefficient and Kendall τ as the metric of quality for some of the small test sets. Further pathways for improvement are discussed which would KECSA more sensitive to subtle changes in ligand structure. PMID:23560465

  7. Chemical assessment of ballast water exchange compliance: Implementation in North America and New Zealand

    Directory of Open Access Journals (Sweden)

    Monaca eNoble

    2016-05-01

    Full Text Available Fluorescence by naturally occurring dissolved organic matter (FDOM is a sensitive indicator of ballast water source, with high FDOM in coastal ballast water decreasing typically dramatically when replaced by oceanic seawater during ballast water exchange. In this study, FDOM was measured in 92 ships arriving at Pacific ports on the US west coast and in New Zealand, and used to assess their compliance with ballast water regulations that required 95% replacement of port water to minimize invasive species risks. Fluorescence in many ships that reported ballast water exchange was significantly higher than is usual for oceanic seawater, and in several cases, significantly higher than in other ships with similar provenance and ballast water management. Pre-exchange source port conditions represented the largest source of uncertainty in the analysis, because residual coastal FDOM when highly fluorescent can significantly influence the fluorescence signature of exchanged ballast water. A meta-analysis comparing the intensities of FDOM in un-exchanged ballast tanks with calculated pre-exchange intensities assuming that ships all correctly implemented and reported ballast water exchange revealed notable discrepancies. Thus, the incidence of high-FDOM port waters was seven times lower in reality than would be expected on the basis of these calculations. The results suggest that a significant rate of reporting errors occur due to a combination of factors that may include inadequate ballast water exchange and unintentional or deliberate misreporting of ballast water management.

  8. Ion Exchange Processed CdS Nanorods in Powder Form Using Cadmium Hydroxide Nanowires By Wet Chemical Route

    Directory of Open Access Journals (Sweden)

    Savita L. Patil

    2010-06-01

    Full Text Available Simple, inexpensive and soft chemical route (wet chemical method was employed for the synthesis of bulk forms of cadmium hydroxide [Cd(OH2] nanowires bundles and their conversion to cadmium sulphide [CdS] nanorods at room temperature by simple anion exchange route. Due to difference in solubility product and diffusion rates of the Cd(OH2 and CdS, the anion exchange reaction was taken place and CdS nanorods were formed. CdS nanorods were characterized by X-ray diffraction (XRD, and scanning electron microscopy (SEM, energy-dispersive X-ray (EDX analysis. Since CdS is semi-conducting material, it has variety of potential applications, this work demonstrates a cost effective method for the synthesis of CdS nanorods in bulk form like CNT.

  9. A review of optimization and quantification techniques for chemical exchange saturation transfer MRI toward sensitive in vivo imaging.

    Science.gov (United States)

    Kim, Jinsuh; Wu, Yin; Guo, Yingkun; Zheng, Hairong; Sun, Phillip Zhe

    2015-01-01

    Chemical exchange saturation transfer (CEST) MRI is a versatile imaging method that probes the chemical exchange between bulk water and exchangeable protons. CEST imaging indirectly detects dilute labile protons via bulk water signal changes following selective saturation of exchangeable protons, which offers substantial sensitivity enhancement and has sparked numerous biomedical applications. Over the past decade, CEST imaging techniques have rapidly evolved owing to contributions from multiple domains, including the development of CEST mathematical models, innovative contrast agent designs, sensitive data acquisition schemes, efficient field inhomogeneity correction algorithms, and quantitative CEST (qCEST) analysis. The CEST system that underlies the apparent CEST-weighted effect, however, is complex. The experimentally measurable CEST effect depends not only on parameters such as CEST agent concentration, pH and temperature, but also on relaxation rate, magnetic field strength and more importantly, experimental parameters including repetition time, RF irradiation amplitude and scheme, and image readout. Thorough understanding of the underlying CEST system using qCEST analysis may augment the diagnostic capability of conventional imaging. In this review, we provide a concise explanation of CEST acquisition methods and processing algorithms, including their advantages and limitations, for optimization and quantification of CEST MRI experiments. PMID:25641791

  10. Inorganic ion exchangers and adsorbents for chemical processing in the nuclear fuel cycle

    International Nuclear Information System (INIS)

    The application of inorganic ion exchangers and adsorbents to both waste treatment and the recovery of fission products and actinides were of primary concern at this meeting. The meeting covered the two major fields of fundamental studies and industrial applications

  11. Chemical exchange saturation transfer of the cervical spinal cord at 7 T.

    Science.gov (United States)

    Dula, Adrienne N; Pawate, Siddharama; Dethrage, Lindsey M; Conrad, Benjamin N; Dewey, Blake E; Barry, Robert L; Smith, Seth A

    2016-09-01

    High-magnetic-field (7 T) chemical exchange saturation transfer (CEST) MRI provides information on the tissue biochemical environment. Multiple sclerosis (MS) affects the entire central nervous system, including the spinal cord. Optimal CEST saturation parameters found via simulation were implemented for CEST MRI in 10 healthy controls and 10 patients with MS, and the results were examined using traditional asymmetry analysis and a Lorentzian fitting method. In addition, T1 - and T2 *-weighted images were acquired for lesion localization and the transmitted B1 (+) field was evaluated to guide imaging parameters. Distinct spectral features for all tissue types studied were found both up- and downfield from the water resonance. The z spectra in healthy subjects had the expected z spectral shape with CEST effects apparent from 2.0 to 4.5 ppm. The z spectra from patients with MS demonstrated deviations from this expected normal shape, indicating this method's sensitivity to known pathology as well as to tissues appearing normal on conventional MRI. Examination of the calculated CESTasym revealed increased asymmetry around the amide proton resonance (Δω = 3.5 ppm), but it was apparent that this measure is complicated by detail in the CEST spectrum upfield from water, which is expected to result from the nuclear Overhauser effect. The z spectra upfield (negative ppm range) were also distinct between healthy and diseased tissue, and could not be ignored, particularly when considering the conventional asymmetry analysis used to quantify the CEST effect. For all frequencies greater than +1 ppm, the Lorentzian differences (and z spectra) for lesions and normal-appearing white matter were distinct from those for healthy white matter. The increased frequency separation and signal-to-noise ratio, in concert with prolonged T1 at 7 T, resulted in signal enhancements necessary to detect subtle tissue changes not possible at lower field strengths. This study

  12. Assessment of chemical exchange in tryptophan–albumin solution through 19F multicomponent transverse relaxation dispersion analysis

    International Nuclear Information System (INIS)

    A number of NMR methods possess the capability of probing chemical exchange dynamics in solution. However, certain drawbacks limit the applications of these NMR approaches, particularly, to a complex system. Here, we propose a procedure that integrates the regularized nonnegative least squares (NNLS) analysis of multiexponential T2 relaxation into Carr–Purcell–Meiboom–Gill (CPMG) relaxation dispersion experiments to probe chemical exchange in a multicompartmental system. The proposed procedure was validated through analysis of 19F T2 relaxation data of 6-fluoro-DL-tryptophan in a two-compartment solution with and without bovine serum albumin. Given the regularized NNLS analysis of a T2 relaxation curve acquired, for example, at the CPMG frequency υCPMG = 125, the nature of two distinct peaks in the associated T2 distribution spectrum indicated 6-fluoro-DL-tryptophan either retaining the free state, with geometric mean */multiplicative standard deviation (MSD) = 1851.2 ms */1.51, or undergoing free/albumin-bound interconversion, with geometric mean */MSD = 236.8 ms */1.54, in the two-compartment system. Quantities of the individual tryptophan species were accurately reflected by the associated T2 peak areas, with an interconversion state-to-free state ratio of 0.45 ± 0.11. Furthermore, the CPMG relaxation dispersion analysis estimated the exchange rate between the free and albumin-bound states in this fluorinated tryptophan analog and the corresponding dissociation constant of the fluorinated tryptophan–albumin complex in the chemical-exchanging, two-compartment system

  13. Assessment of chemical exchange in tryptophan–albumin solution through {sup 19}F multicomponent transverse relaxation dispersion analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Ping-Chang, E-mail: pingchang.lin@howard.edu [Howard University, Department of Radiology, College of Medicine (United States)

    2015-06-15

    A number of NMR methods possess the capability of probing chemical exchange dynamics in solution. However, certain drawbacks limit the applications of these NMR approaches, particularly, to a complex system. Here, we propose a procedure that integrates the regularized nonnegative least squares (NNLS) analysis of multiexponential T{sub 2} relaxation into Carr–Purcell–Meiboom–Gill (CPMG) relaxation dispersion experiments to probe chemical exchange in a multicompartmental system. The proposed procedure was validated through analysis of {sup 19}F T{sub 2} relaxation data of 6-fluoro-DL-tryptophan in a two-compartment solution with and without bovine serum albumin. Given the regularized NNLS analysis of a T{sub 2} relaxation curve acquired, for example, at the CPMG frequency υ{sub CPMG} = 125, the nature of two distinct peaks in the associated T{sub 2} distribution spectrum indicated 6-fluoro-DL-tryptophan either retaining the free state, with geometric mean */multiplicative standard deviation (MSD) = 1851.2 ms */1.51, or undergoing free/albumin-bound interconversion, with geometric mean */MSD = 236.8 ms */1.54, in the two-compartment system. Quantities of the individual tryptophan species were accurately reflected by the associated T{sub 2} peak areas, with an interconversion state-to-free state ratio of 0.45 ± 0.11. Furthermore, the CPMG relaxation dispersion analysis estimated the exchange rate between the free and albumin-bound states in this fluorinated tryptophan analog and the corresponding dissociation constant of the fluorinated tryptophan–albumin complex in the chemical-exchanging, two-compartment system.

  14. Lectin-like oxidized low-density lipoprotein receptor-1: protein,ligands, expression and pathophysiological significance

    Institute of Scientific and Technical Information of China (English)

    CHEN Xiu-ping; DU Guan-hua

    2007-01-01

    Objective To review the recent research progress in lectin-like oxidized low-density lipoprotein receptor-1 (LOX-1)including its protein, ligands, expression and pathophysiological significance.Data sources Information included in this article was identified by searching of PUBMED (1997-2006) online resources using the key term LOX-1.Study selection Mainly original milestone articles and critical reviews written by major pioneer investigators of the field were selected.Results The key issues related to the LOX-1 protein as well as ligands for LOX-1. Factors regulating the expression of LOX-1 were summarized. The pathophysiological functions of LOX-1 in several diseases were discussed.Conclusions Identification of LOX-1 and a definition of its biological role in pathophysiologic states provide deeper insight into the pathogenesis of some cardiovascular diseases especially in atherosclerosis and provide a potential selective therapeutic approach. LOX-1 is unlocking and drugs targeting LOX-1 might be a promising direction to explore.

  15. A Novel Ion Exchange System to Purify Mixed ISS Waste Water Brines for Chemical Production and Enhanced Water Recovery

    Science.gov (United States)

    Lunn, Griffin; Spencer, LaShelle; Ruby, Anna-Maria; McCaskill, Andrew

    2014-01-01

    Current International Space Station water recovery regimes produce a sizable portion of waste water brine. This brine is highly toxic and water recovery is poor: a highly wasteful proposition. With new biological techniques that do not require waste water chemical pretreatment, the resulting brine would be chromium-free and nitrate rich which can allow possible fertilizer recovery for future plant systems. Using a system of ion exchange resins we can remove hardness, sulfate, phosphate and nitrate from these brines to leave only sodium and potassium chloride. At this point modern chlor-alkali cells can be utilized to produce a low salt stream as well as an acid and base stream. The first stream can be used to gain higher water recovery through recycle to the water separation stage while the last two streams can be used to regenerate the ion exchange beds used here, as well as other ion exchange beds in the ISS. Conveniently these waste products from ion exchange regeneration would be suitable as plant fertilizer. In this report we go over the performance of state of the art resins designed for high selectivity of target ions under brine conditions. Using ersatz ISS waste water we can evaluate the performance of specific resins and calculate mass balances to determine resin effectiveness and process viability. If this system is feasible then we will be one step closer to closed loop environmental control and life support systems (ECLSS) for current or future applications.

  16. Analysis of 235U enrichment by chemical exchange in U(IV) - U(VI) system on anionite

    International Nuclear Information System (INIS)

    Full text: A theoretical study about the 235U enrichment by chemical exchange method in U(IV)-U(VI) system on anion-exchange resins is presented. The 235U isotope concentration profiles along the band were numerically calculated using an accurate mathematical model and simulations were carried out for the situation of product and waste withdrawal and feed supply. By means of numerical simulation, an estimation of the migration time, necessary for a desired enrichment degree, was obtained. The required migration distance, the production of uranium 3 at.% 235U per year and the plant configuration are calculated for different operating conditions. An analysis of the process scale for various experimental conditions is also presented. (authors)

  17. Heat recovery from a spray dryer using a glass tube heat exchanger. A demonstration at ABM Chemicals, Gloucester

    Energy Technology Data Exchange (ETDEWEB)

    1986-01-01

    This project at ABM Chemicals demonstrates the use of a glass tube heat exchanger to recover heat directly from a spray dryer exhaust to pre-heat the inlet air. It was originally envisaged that this would reduce the energy consumption of the dryer by around 20%. The background to the project, the results to date, corrosive nature of exhaust and expected savings are discussed. Reduced performance, believed to be due to a higher-than-anticipated level of fines in the exhaust, leading to fouling of the heat transfer surfaces, and eventually to the failure of a number of the glass tubes is described. Measures are currently in hand to reduce the carryover and further monitoring of the replacement exchanger is planned.

  18. Compressed images for affinity prediction-2 (CIFAP-2): an improved machine learning methodology on protein-ligand interactions based on a study on caspase 3 inhibitors.

    Science.gov (United States)

    Erdas, Ozlem; Andac, Cenk A; Gurkan-Alp, A Selen; Alpaslan, Ferda Nur; Buyukbingol, Erdem

    2015-01-01

    The aim of this study is to propose an improved computational methodology, which is called Compressed Images for Affinity Prediction-2 (CIFAP-2) to predict binding affinities of structurally related protein-ligand complexes. CIFAP-2 method is established based on a protein-ligand model from which computational affinity information is obtained by utilizing 2D electrostatic potential images determined for the binding site of protein-ligand complexes. The quality of the prediction of the CIFAP-2 algorithm was tested using partial least squares regression (PLSR) as well as support vector regression (SVR) and adaptive neuro-fuzzy ınference system (ANFIS), which are highly promising prediction methods in drug design. CIFAP-2 was applied on a protein-ligand complex system involving Caspase 3 (CASP3) and its 35 inhibitors possessing a common isatin sulfonamide pharmacophore. As a result, PLSR affinity prediction for the CASP3-ligand complexes gave rise to the most consistent information with reported empirical binding affinities (pIC(50)) of the CASP3 inhibitors. PMID:25578823

  19. Chemical exchange saturation transfer (CEST) and MR Z-spectroscopy in vivo: a review of theoretical approaches and methods

    International Nuclear Information System (INIS)

    Chemical exchange saturation transfer (CEST) of metabolite protons that undergo exchange processes with the abundant water pool enables a specific contrast for magnetic resonance imaging (MRI). The CEST image contrast depends on physical and physiological parameters that characterize the microenvironment such as temperature, pH, and metabolite concentration. However, CEST imaging in vivo is a complex technique because of interferences with direct water saturation (spillover effect), the involvement of other exchanging pools, in particular macromolecular systems (magnetization transfer, MT), and nuclear Overhauser effects (NOEs). Moreover, there is a strong dependence of the diverse effects on the employed parameters of radiofrequency irradiation for selective saturation which makes interpretation of acquired signals difficult. This review considers analytical solutions of the Bloch–McConnell (BM) equation system which enable deep insight and theoretical description of CEST and the equivalent off-resonant spinlock (SL) experiments. We derive and discuss proposed theoretical treatments in detail to understand the influence of saturation parameters on the acquired Z-spectrum and how the different effects interfere and can be isolated in MR Z-spectroscopy. Finally, we provide an overview of reported CEST effects in vivo and discuss proposed methods and technical approaches applicable to in vivo CEST studies on clinical MRI systems. (topical review)

  20. The application of Dow Chemical's perfluorinated membranes in proton-exchange membrane fuel cells

    Science.gov (United States)

    Eisman, G. A.

    1990-02-01

    Dow Chemical's research activities in fuel cells revolve around the development of perfluorosulfonic acid membranes, useful as the proton transport medium and separator. The following work will outline some of the performance characteristics which are typical for such membranes.

  1. Process and Control Design for a Novel Chemical Heat Exchange Reactor

    OpenAIRE

    Haugwitz, Staffan; Hagander, Per; Norén, Tommy

    2006-01-01

    A new chemical reactor, the Open Plate Reactor (OPR), is being developed by Alfa Laval AB. It has a very flexible configuration with distributed inlet ports, cooling zones and internal sensors. This gives the OPR improved control capabilities compared to standard chemical reactors in addition to better heat transfer capacity. In this paper, we address the relationship between the process design, the number of actuators used and how to use these actuators in feedback contro...

  2. Quantitative chemical exchange saturation transfer (qCEST) MRI – Omega plot analysis of RF spillover-corrected inverse CEST ratio asymmetry for simultaneous determination of labile proton ratio and exchange rate

    OpenAIRE

    Wu, Renhua; Xiao, Gang; Zhou, Iris Yuwen; Ran, Chongzhao; Sun, Phillip Zhe

    2015-01-01

    Chemical exchange saturation transfer (CEST) MRI is sensitive to labile proton concentration and exchange rate, thus allowing measurement of dilute CEST agent and microenvironmental properties. However, CEST measurement depends not only on the CEST agent properties but also on the experimental conditions. Quantitative CEST (qCEST) analysis has been proposed to address the limitation of the commonly used simplistic CEST-weighted calculation. Recent research has shown that the concomitant direc...

  3. MRI nanoprobes based on chemical exchange saturation transfer: LnIII chelates anchored on the surface of mesoporous silica nanoparticles

    Science.gov (United States)

    Ferrauto, Giuseppe; Carniato, Fabio; Tei, Lorenzo; Hu, He; Aime, Silvio; Botta, Mauro

    2014-07-01

    The formation of ternary complexes between neutral LnIII-DO3A chelates anchored on MCM-41 mesoporous silica nanoparticles (MSNs) and silanol groups on the surface allows obtaining highly efficient chemical exchange saturation transfer (CEST) MRI nanoprobes. These new probes achieve excellent sensitivity in the μM range (per LnIII ion), significantly greater than that of other paramagnetic CEST nanosystems such as dendrimers or micelles and three orders of magnitude higher than that of the corresponding molecular agents.The formation of ternary complexes between neutral LnIII-DO3A chelates anchored on MCM-41 mesoporous silica nanoparticles (MSNs) and silanol groups on the surface allows obtaining highly efficient chemical exchange saturation transfer (CEST) MRI nanoprobes. These new probes achieve excellent sensitivity in the μM range (per LnIII ion), significantly greater than that of other paramagnetic CEST nanosystems such as dendrimers or micelles and three orders of magnitude higher than that of the corresponding molecular agents. Electronic supplementary information (ESI) available: Synthesis and characterization of the materials; Z- and ST-spectra of all materials; sensitivity threshold for TmDO3A-MCM-41 and EuDO3A-MCM-41 pH and temperature dependence of ST% for TbDO3A-MCM-41. See DOI: 10.1039/c4nr02753a

  4. Pollutant removal from industrial discharge water using individual and combined effects of adsorption and ion-exchange processes: Chemical abatement

    Directory of Open Access Journals (Sweden)

    Jérémie Charles

    2016-03-01

    Full Text Available In this study, adsorption-oriented processes for pollutant removal from metal polycontaminated surface-finishing discharge water were applied individually as well as in combination with ion-exchange treatment to remove the remaining metal ions and organic load. Several materials were compared using batch experiments, namely an activated carbon, three ion-exchange resins (IRA 402Cl, IR 120H and TP 207, and two non-conventional cross-linked polysaccharide-based biosorbents (starch and cyclodextrin. This article presents the abatements obtained in chemical pollution as monitored by complete chemical analysis. For the same experimental conditions (similar discharge water, pollutant concentrations, stirring rate, contact time, and initial pH, the highest levels of pollutant removal were attained with the combined use of two materials, an activated carbon and a mixture of two ion-exchange resins. This physicochemical treatment effectively lowered the main pollutants present in the discharge water such as Cu, Ni and COD, by more than 96%, 79% and 74% respectively (average values for three samples, while the treatment with carbon alone lowered them by 58%, 9% and 70%, and resins alone by 85%, 61% and 16%. Similar interesting results were obtained with the cyclodextrin-based adsorbent and its use alone was sufficient to obtain decreases in Cu, Ni and COD of more than 94%, 77% and 67% respectively. The adsorption-oriented process using cyclodextrin polymer could be an advantageous approach for removing organic and metallic pollutants from metal surface-finishing discharge water due to the non-toxic character of CD to humans and the environment.

  5. Nucleotide binding database NBDB – a collection of sequence motifs with specific protein-ligand interactions

    Science.gov (United States)

    Zheng, Zejun; Goncearenco, Alexander; Berezovsky, Igor N.

    2016-01-01

    NBDB database describes protein motifs, elementary functional loops (EFLs) that are involved in binding of nucleotide-containing ligands and other biologically relevant cofactors/coenzymes, including ATP, AMP, ATP, GMP, GDP, GTP, CTP, PAP, PPS, FMN, FAD(H), NAD(H), NADP, cAMP, cGMP, c-di-AMP and c-di-GMP, ThPP, THD, F-420, ACO, CoA, PLP and SAM. The database is freely available online at http://nbdb.bii.a-star.edu.sg. In total, NBDB contains data on 249 motifs that work in interactions with 24 ligands. Sequence profiles of EFL motifs were derived de novo from nonredundant Uniprot proteome sequences. Conserved amino acid residues in the profiles interact specifically with distinct chemical parts of nucleotide-containing ligands, such as nitrogenous bases, phosphate groups, ribose, nicotinamide, and flavin moieties. Each EFL profile in the database is characterized by a pattern of corresponding ligand–protein interactions found in crystallized ligand–protein complexes. NBDB database helps to explore the determinants of nucleotide and cofactor binding in different protein folds and families. NBDB can also detect fragments that match to profiles of particular EFLs in the protein sequence provided by user. Comprehensive information on sequence, structures, and interactions of EFLs with ligands provides a foundation for experimental and computational efforts on design of required protein functions. PMID:26507856

  6. Nucleotide binding database NBDB--a collection of sequence motifs with specific protein-ligand interactions.

    Science.gov (United States)

    Zheng, Zejun; Goncearenco, Alexander; Berezovsky, Igor N

    2016-01-01

    NBDB database describes protein motifs, elementary functional loops (EFLs) that are involved in binding of nucleotide-containing ligands and other biologically relevant cofactors/coenzymes, including ATP, AMP, ATP, GMP, GDP, GTP, CTP, PAP, PPS, FMN, FAD(H), NAD(H), NADP, cAMP, cGMP, c-di-AMP and c-di-GMP, ThPP, THD, F-420, ACO, CoA, PLP and SAM. The database is freely available online at http://nbdb.bii.a-star.edu.sg. In total, NBDB contains data on 249 motifs that work in interactions with 24 ligands. Sequence profiles of EFL motifs were derived de novo from nonredundant Uniprot proteome sequences. Conserved amino acid residues in the profiles interact specifically with distinct chemical parts of nucleotide-containing ligands, such as nitrogenous bases, phosphate groups, ribose, nicotinamide, and flavin moieties. Each EFL profile in the database is characterized by a pattern of corresponding ligand-protein interactions found in crystallized ligand-protein complexes. NBDB database helps to explore the determinants of nucleotide and cofactor binding in different protein folds and families. NBDB can also detect fragments that match to profiles of particular EFLs in the protein sequence provided by user. Comprehensive information on sequence, structures, and interactions of EFLs with ligands provides a foundation for experimental and computational efforts on design of required protein functions. PMID:26507856

  7. Evidence of chemical exchange in recombinant Major Urinary Protein and quenching thereof upon pheromone binding

    Energy Technology Data Exchange (ETDEWEB)

    Perazzolo, Chiara, E-mail: Chiara.Perazzolo@epfl.ch; Verde, Mariachiara [Ecole Polytechnique Federale de Lausanne, Institut des Sciences et Ingenierie Chimiques (Switzerland); Homans, Steve W. [University of Leeds, Institute of Molecular and Cellular Biology (United Kingdom); Bodenhausen, Geoffrey [Ecole Polytechnique Federale de Lausanne, Institut des Sciences et Ingenierie Chimiques (Switzerland)

    2007-05-15

    The internal dynamics of recombinant Major Urinary Protein (rMUP) have been investigated by monitoring transverse nitrogen-15 relaxation using multiple-echo Carr-Purcell-Meiboom-Gill (CPMG) experiments. While the ligand-free protein (APO-rMUP) features extensive evidence of motions on the milliseconds time scale, the complex with 2-methoxy-3-isobutylpyrazine (HOLO-rMUP) appears to be much less mobile on this time scale. At 308 K, exchange rates k{sub ex} = 500-2000 s{sup -1} were typically observed in APO-rMUP for residues located adjacent to a {beta}-turn comprising residues 83-87. These residues occlude an entry to the binding pocket and have been proposed to be a portal for ligand entry in other members of the lipocalin family, such as the retinol binding protein and the human fatty-acid binding protein. Exchange rates and populations are largely uncorrelated, suggesting local 'breathing' motions rather than a concerted global conformational change.

  8. Evaluations of the conformational search accuracy of CAMDAS using experimental three-dimensional structures of protein-ligand complexes

    International Nuclear Information System (INIS)

    CAMDAS is a conformational search program, through which high temperature molecular dynamics (MD) calculations are carried out. In this study, the conformational search ability of CAMDAS was evaluated using structurally known 281 protein-ligand complexes as a test set. For the test, the influences of initial settings and initial conformations on search results were validated. By using the CAMDAS program, reasonable conformations whose root mean square deviations (RMSDs) in comparison with crystal structures were less than 2.0 Å could be obtained from 96% of the test set even though the worst initial settings were used. The success rate was comparable to those of OMEGA, and the errors of CAMDAS were less than those of OMEGA. Based on the results obtained using CAMDAS, the worst RMSD was around 2.5 Å, although the worst value obtained was around 4.0 Å using OMEGA. The results indicated that CAMDAS is a robust and versatile conformational search method and that it can be used for a wide variety of small molecules. In addition, the accuracy of a conformational search in relation to this study was improved by longer MD calculations and multiple MD simulations

  9. Automated identification of protein-ligand interaction features using Inductive Logic Programming: a hexose binding case study

    Directory of Open Access Journals (Sweden)

    A Santos Jose C

    2012-07-01

    Full Text Available Abstract Background There is a need for automated methods to learn general features of the interactions of a ligand class with its diverse set of protein receptors. An appropriate machine learning approach is Inductive Logic Programming (ILP, which automatically generates comprehensible rules in addition to prediction. The development of ILP systems which can learn rules of the complexity required for studies on protein structure remains a challenge. In this work we use a new ILP system, ProGolem, and demonstrate its performance on learning features of hexose-protein interactions. Results The rules induced by ProGolem detect interactions mediated by aromatics and by planar-polar residues, in addition to less common features such as the aromatic sandwich. The rules also reveal a previously unreported dependency for residues cys and leu. They also specify interactions involving aromatic and hydrogen bonding residues. This paper shows that Inductive Logic Programming implemented in ProGolem can derive rules giving structural features of protein/ligand interactions. Several of these rules are consistent with descriptions in the literature. Conclusions In addition to confirming literature results, ProGolem’s model has a 10-fold cross-validated predictive accuracy that is superior, at the 95% confidence level, to another ILP system previously used to study protein/hexose interactions and is comparable with state-of-the-art statistical learners.

  10. The radiolytic and chemical degradation of organic ion exchange resins under alkaline conditions: effect on radionuclide speciation

    International Nuclear Information System (INIS)

    The formation of water soluble organic ligands by the radiolytic and chemical degradation of several ion exchange resins was investigated under conditions close to those of the near field of a cementitious repository. The most important degradation products were characterised and their role on radionuclide speciation evaluated thoroughly. Irradiation of strong acidic cation exchange resins (Powdex PCH and Lewatite S-100) resulted in the formation of mainly sulphate and dissolved organic carbon. A small part of the carbon (10-20%) could be identified as oxalate. The identity of the remainder is unknown. Complexation studies with Cu2+ and Ni2+ showed the presence of two ligands: oxalate and ligand X. Although ligand X could not be identified, it could be characterised by its concentration, a deprotonation constant and a complexation constant for the NiX complex. The influence of oxalate and ligand X on the speciation of radionuclides is examined in detail. For oxalate no significant influence on the speciation of radionuclides is expected. The stronger complexing ligand X may exert some influence depending on its concentration and the values of other parameters. These critical parameters are discussed and limiting values are evaluated. In absence of irradiation, no evidence for the formation of ligands was found. Irradiation of strong basic anion exchange resins (Powdex PAO and Lewatite M-500) resulted in the formation of mainly ammonia, amines and dissolved organic carbon. Up to 50% of the carbon could be identified as methyl-, dimethyl- and trimethylamine. Complexation studies with Eu3+ showed that the complexing capacity under near field conditions was negligible. The speciation of cations such as Ag, Ni, Cu and Pd can be influenced by the presence of amins. The strongest amine-complexes are formed with Pd and therefore, as an example, the aqueous Pd-ammonia system is examined in great detail. (author) 30 figs., 10 tabs., refs

  11. The radiolytic and chemical degradation of organic ion exchange resins under alkaline conditions: effect on radionuclide speciation

    Energy Technology Data Exchange (ETDEWEB)

    Loon, L. van; Hummel, W. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1995-10-01

    The formation of water soluble organic ligands by the radiolytic and chemical degradation of several ion exchange resins was investigated under conditions close to those of the near field of a cementitious repository. The most important degradation products were characterised and their role on radionuclide speciation evaluated thoroughly. Irradiation of strong acidic cation exchange resins (Powdex PCH and Lewatite S-100) resulted in the formation of mainly sulphate and dissolved organic carbon. A small part of the carbon (10-20%) could be identified as oxalate. The identity of the remainder is unknown. Complexation studies with Cu{sup 2+} and Ni{sup 2+} showed the presence of two ligands: oxalate and ligand X. Although ligand X could not be identified, it could be characterised by its concentration, a deprotonation constant and a complexation constant for the NiX complex. The influence of oxalate and ligand X on the speciation of radionuclides is examined in detail. For oxalate no significant influence on the speciation of radionuclides is expected. The stronger complexing ligand X may exert some influence depending on its concentration and the values of other parameters. These critical parameters are discussed and limiting values are evaluated. In absence of irradiation, no evidence for the formation of ligands was found. Irradiation of strong basic anion exchange resins (Powdex PAO and Lewatite M-500) resulted in the formation of mainly ammonia, amines and dissolved organic carbon. Up to 50% of the carbon could be identified as methyl-, dimethyl- and trimethylamine. Complexation studies with Eu{sup 3+} showed that the complexing capacity under near field conditions was negligible. The speciation of cations such as Ag, Ni, Cu and Pd can be influenced by the presence of amins. The strongest amine-complexes are formed with Pd and therefore, as an example, the aqueous Pd-ammonia system is examined in great detail. (author) 30 figs., 10 tabs., refs.

  12. Modelling static and dynamic behaviour of proton exchange membrane fuel cells on the basis of electro-chemical description

    Science.gov (United States)

    Ceraolo, M.; Miulli, C.; Pozio, A.

    A simplified dynamical model of a fuel cell of the proton exchange membrane (PEM) type, based on physical-chemical knowledge of the phenomena occurring inside the cell has been developed by the authors. The model has been implemented in the MATLAB/SIMULINK environment. Lab tests have been carried out at ENEA's laboratories; and a good agreement has been found between tests and simulations, both in static and dynamic conditions. In a previous study [M. Ceraolo, R. Giglioli, C. Miulli, A. Pozio, in: Proceedings of the 18th International Electric Fuel Cell and Hybrid Vehicle Symposium (EVS18), Berlin, 20-24 October 2001, p. 306] the basic ideas of the model, as well as its experimental validation have been published. In the present paper, the full implementation of the model is reported in detail. Moreover, a procedure for evaluating all the needed numerical parameters is presented.

  13. Chemical fractionation and speciation modelling for optimization of ion-exchange processes to recover palladium from industrial wastewater.

    Science.gov (United States)

    Folens, K; Van Hulle, S; Vanhaecke, F; Du Laing, G

    2016-01-01

    Palladium is used in several industrial applications and, given its high intrinsic value, intense efforts are made to recover the element. In this hydrometallurgic perspective, ion-exchange (IEX) technologies are principal means. Yet, without incorporating the chemical and physical properties of the Pd present in real, plant-specific conditions, the recovery cannot reach its technical nor economic optimum. This study characterized a relevant Pd-containing waste stream of a mirror manufacturer to provide input for a speciation model, predicting the Pd speciation as a function of pH and chloride concentration. Besides the administered neutral PdCl2 form, both positively and negatively charged [PdCln](2-n) species occur depending on the chloride concentration in solution. Purolite C100 and Relite 2AS IEX resins were selected and applied in combination with other treatment steps to optimize the Pd recovery. A combination of the cation and anion exchange resins was found successful to quantitatively recover Pd. Given the fact that Pd was also primarily associated with particles, laboratory-scale experiments focused on physical removal of the Pd-containing flow were conducted, which showed that particle-bound Pd can already be removed by physical pre-treatment prior to IEX, while the ionic fraction remains fully susceptible to the IEX mechanism.

  14. Separation of stable isotopes of alkali and alkaline earth metals in chemical exchange systems with crown ethers

    International Nuclear Information System (INIS)

    Chemical isotope exchange in two-phase water - organic systems Men+ (water) - MeLn+ (org), where Me = Li, Ca, K, Mg; L = crown ethers with 5 to 6 oxygen atoms in macrocyclic ring; org = CHCl3, CH2Cl2 has been studied. The process of isotope separation has been realized by extraction chromatography. The chromatographic column contained a fixed aqueous phase. The organic solution of metal complex with crown ether was eluted through the column. On contact with the fixed aqueous phase in the course of chromatography, metal salt reextraction occurred and interphase isotope exchange between aqueous and organic phases resulted. Isotope separation factors in these systems were in the range of: 1.0032 - 1.020 (6Li/7Li), 1.0016 - 1.0038 (40Ca/44Ca), 1.0007 - 1.0011 (39K/41K), 1.0014 - 1.0044 (24Mg/26Mg). The theoretical model has been proposed to interpret the high separation factors in crown ether extraction systems. According to this model, the potential in such systems has a very flat bottom. This type of potential results in weakening the force field and decreasing of β-factor (i.e., (s/s')f) in spite of comparatively high energy of complexation. This model can interpret both high separation factors and their strong dependence on the type of crown ether. (author)

  15. Chemical and dimensional evolution of cationic ions exchange resins in cement pastes

    International Nuclear Information System (INIS)

    Ion exchange resins (IERs) are widely used by the nuclear industry to decontaminate radioactive effluents. After use they are usually encapsulated in cementitious materials. However, the solidified waste forms can exhibit a strong expansion, possibly leading to cracking. Its origin is not well understood as well as the conditions when it occurs.In this work, the interactions between cationic resins in the Na+ or Ca2+ form and tricalcium silicate (C3S), Portland cement (CEM I) or Blast furnace slag cement (CEM III/C) are investigated at an early age in order to gain a better understanding of the expansion process.The results show that during the hydration of a paste of C3S or CEM I containing IERs in the Na+ form, the resins exhibit a transient expansion of small magnitude due to the decrease in the osmotic pressure of the interstitial solution. This expansion, which occurs just after cement setting, is sufficient to damage the material which is poorly consolidated for several reasons: small hydration degree, precipitation of less cohesive sodium bearing C-S-H, heterogeneous microstructure with highly porous zones and lastly cleavable crystals of portlandite at the interface between resins and paste. This expansion can be prevented by performing a calcium pretreatment of the resins or by using a CEM III/C cement with a slower rate of hydration than that of Portland cement. (author)

  16. An electronic environment and contact direction sensitive scoring function for predicting affinities of protein-ligand complexes in Contour(®).

    Science.gov (United States)

    Lindblom, Peter R; Wu, Guosheng; Liu, Zhijie; Jim, Kam-Chuen; Baldwin, John J; Gregg, Richard E; Claremon, David A; Singh, Suresh B

    2014-09-01

    Contour(®) is a computational structure-based drug design technology that grows drug-like molecules by assembling context sensitive fragments in well-defined binding pockets. The grown molecules are scored by a novel empirical scoring function developed using high-resolution crystal structures of diverse classes of protein-ligand complexes and associated experimental binding affinities. An atomic model bearing features of the valence bond and VSEPR theories embodying their molecular electronic environment has been developed for non-covalent intermolecular interactions. On the basis of atomic hybridization and polarization states, each atom is modeled by features representing electron lone pairs, p-orbitals, and polar and non-polar hydrogens. A simple formal charge model was used to differentiate between polar and non-polar atoms. The interaction energy and the desolvation contribution of the protein-ligand association energy is computed as a linear sum of pair-wise interactions and desolvation terms. The pair-wise interaction energy captures short-range positive electrostatic interactions via hydrogen bonds, electrostatic repulsion of like charges, and non-bond contacts. The desolvation energy is estimated by calculating the energy required to desolvate interaction surfaces of the protein and the ligand in the complex. The scoring function predicts binding energies of a diverse set of protein-ligand complexes used for training with a correlation coefficient of 0.61. It also performs equally well in predicting association energies of a diverse validation set of protein-ligand complexes with a correlation coefficient of 0.57, which is equivalent to or better than 12 other scoring functions tested against this set including X-Score, GOLD, and DrugScore. PMID:25123650

  17. Kinetic bottlenecks to chemical exchange rates for deep-sea animals II: Carbon dioxide

    Directory of Open Access Journals (Sweden)

    A. F. Hofmann

    2012-11-01

    Full Text Available Increased ocean acidification from fossil fuel CO2 invasion, from temperature-driven changes in respiration, and from possible leakage from sub-seabed geologic CO2 disposal has aroused concern over the impacts of elevated CO2 concentrations on marine life. Discussion of these impacts has so far focused only on changes in the oceanic bulk fluid properties (ΔpH, Δ[∑CO2] etc. as the critical variable and with a major focus on carbonate shell dissolution. Here we describe the rate problem for animals that must export CO2 at about the same rate at which O2 is consumed. We analyze the basic properties controlling CO2 export within the diffusive boundary layer around marine animals in an ocean changing in temperature (T and CO2 concentration in order to compare the challenges posed by O2 uptake under stress with the equivalent problem of CO2 expulsion. The problem is more complex than that for a non-reactive gas since, as with gas exchange of CO2 at the air-sea interface, the influence of the ensemble of reactions within the CO2-HCO3-CO32– acid-base system needs to be considered. These reactions significantly facilitate CO2 efflux compared to O2 intake at equal temperature, pressure and flow rate under typical oceanic concentrations.The effect of these reactions can be described by an enhancement factor. For organisms, this means mechanically increasing flow over their surface to thin the boundary layer as is required to alleviate O2 stress seems not necessary to facilitate CO2 efflux. Nevertheless the elevated pCO2 cost most likely is non-zero. Regionally as with O2 the combination of T, P, and pH/pCO2 creates a zone of maximum CO2 stress at around

  18. A study of the wet chemical oxidation and solidification of radioactive spent ion exchange resins

    International Nuclear Information System (INIS)

    This paper describes the research works on the decomposition of Ion-Exchange Resins (IERs) in H2O2-Fe2+/Cu2+ catalysis systems for volume reduction and improvement of immobilization in cement. The resins used in the study were polystyrene strong acidic and basic resins containing about 45% of water. The radioactive spent resins loading 60Co, 137Cs, 134Cs, 90Sr and 51Cr with a radioactive activity level of 4GBq/m3 were obtained from a reactor installation. It has been found in batch scale experiment that many factors has influence on the decomposition of IERs, and the most important ones are H2O2 dosage, H2O2 dose rate, temperature and pH value. The best temperature range is 97-99 deg. C. The pH-value of resin slurry chosen in this study is 2.0-3.0. The appropriate dosage of H2O2(30% vol.) is 200 ml/25 g wet mixed resins. The decomposition ratio is 100% and more than 90% for cation and anion IERs respectively, while it is 85% for mixed resins (as TOC-value). The analytical results indicates that the radioactive nuclides loaded in the spent resins are concentrated in decomposition solution and solid residues. No radioactivity enters into the off-gas, while the condensate from the reaction system has a radioactive activity of 1.65 Bq/l. Foaming is a problem associated with resin dissolution. Addition of a little amount of anti-foam agent can solve this problem very well. Three cementation materials have been chosen for encapsulation of decomposition residue. All of the tree kind of solidification materials can produce qualified cemented products with excellent properties for long term storage. The adopted volume reduction (VR) process can significantly reduce waste volume of solidified product decreases by 40% compared with that of original spent resin. (author). 4 refs, 2 figs, 2 tabs

  19. Control of Anther Cell Differentiation by the Small Protein Ligand TPD1 and Its Receptor EMS1 in Arabidopsis.

    Science.gov (United States)

    Huang, Jian; Zhang, Tianyu; Linstroth, Lisa; Tillman, Zachary; Otegui, Marisa S; Owen, Heather A; Zhao, Dazhong

    2016-08-01

    A fundamental feature of sexual reproduction in plants and animals is the specification of reproductive cells that conduct meiosis to form gametes, and the associated somatic cells that provide nutrition and developmental cues to ensure successful gamete production. The anther, which is the male reproductive organ in seed plants, produces reproductive microsporocytes (pollen mother cells) and surrounding somatic cells. The microsporocytes yield pollen via meiosis, and the somatic cells, particularly the tapetum, are required for the normal development of pollen. It is not known how the reproductive cells affect the differentiation of these somatic cells, and vice versa. Here, we use molecular genetics, cell biological, and biochemical approaches to demonstrate that TPD1 (TAPETUM DETERMINANT1) is a small secreted cysteine-rich protein ligand that interacts with the LRR (Leucine-Rich Repeat) domain of the EMS1 (EXCESS MICROSPOROCYTES1) receptor kinase at two sites. Analyses of the expressions and localizations of TPD1 and EMS1, ectopic expression of TPD1, experimental missorting of TPD1, and ablation of microsporocytes yielded results suggesting that the precursors of microsporocyte/microsporocyte-derived TPD1 and pre-tapetal-cell-localized EMS1 initially promote the periclinal division of secondary parietal cells and then determine one of the two daughter cells as a functional tapetal cell. Our results also indicate that tapetal cells suppress microsporocyte proliferation. Collectively, our findings show that tapetal cell differentiation requires reproductive-cell-secreted TPD1, illuminating a novel mechanism whereby signals from reproductive cells determine somatic cell fate in plant sexual reproduction. PMID:27537183

  20. Chemical-Specific Representation of Air-Soil Exchange and Soil Penetration in Regional Multimedia Models

    Energy Technology Data Exchange (ETDEWEB)

    McKone, T.E.; Bennett, D.H.

    2002-08-01

    In multimedia mass-balance models, the soil compartment is an important sink as well as a conduit for transfers to vegetation and shallow groundwater. Here a novel approach for constructing soil transport algorithms for multimedia fate models is developed and evaluated. The resulting algorithms account for diffusion in gas and liquid components; advection in gas, liquid, or solid phases; and multiple transformation processes. They also provide an explicit quantification of the characteristic soil penetration depth. We construct a compartment model using three and four soil layers to replicate with high reliability the flux and mass distribution obtained from the exact analytical solution describing the transient dispersion, advection, and transformation of chemicals in soil with fixed properties and boundary conditions. Unlike the analytical solution, which requires fixed boundary conditions, the soil compartment algorithms can be dynamically linked to other compartments (air, vegetation, ground water, surface water) in multimedia fate models. We demonstrate and evaluate the performance of the algorithms in a model with applications to benzene, benzo(a)pyrene, MTBE, TCDD, and tritium.

  1. Quantitative chemical exchange saturation transfer (qCEST) MRI - omega plot analysis of RF-spillover-corrected inverse CEST ratio asymmetry for simultaneous determination of labile proton ratio and exchange rate.

    Science.gov (United States)

    Wu, Renhua; Xiao, Gang; Zhou, Iris Yuwen; Ran, Chongzhao; Sun, Phillip Zhe

    2015-03-01

    Chemical exchange saturation transfer (CEST) MRI is sensitive to labile proton concentration and exchange rate, thus allowing measurement of dilute CEST agent and microenvironmental properties. However, CEST measurement depends not only on the CEST agent properties but also on the experimental conditions. Quantitative CEST (qCEST) analysis has been proposed to address the limitation of the commonly used simplistic CEST-weighted calculation. Recent research has shown that the concomitant direct RF saturation (spillover) effect can be corrected using an inverse CEST ratio calculation. We postulated that a simplified qCEST analysis is feasible with omega plot analysis of the inverse CEST asymmetry calculation. Specifically, simulations showed that the numerically derived labile proton ratio and exchange rate were in good agreement with input values. In addition, the qCEST analysis was confirmed experimentally in a phantom with concurrent variation in CEST agent concentration and pH. Also, we demonstrated that the derived labile proton ratio increased linearly with creatine concentration (P < 0.01) while the pH-dependent exchange rate followed a dominantly base-catalyzed exchange relationship (P < 0.01). In summary, our study verified that a simplified qCEST analysis can simultaneously determine labile proton ratio and exchange rate in a relatively complex in vitro CEST system.

  2. Comparison of methods for nutrient measurement in calcareous soils: Ion-exchange resin bag, capsule, membrane, and chemical extractions

    Science.gov (United States)

    Sherrod, S.K.; Belnap, J.; Miller, M.E.

    2002-01-01

    Four methods for measuring quantities of 12 plant-available nutrients were compared using three sandy soils in a series of three experiments. Three of the methods use different ion-exchange resin forms-bags, capsules, and membranes-and the fourth was conventional chemical extraction. The first experiment compared nutrient extraction data from a medium of sand saturated with a nutrient solution. The second and third experiments used Nakai and Sheppard series soils from Canyonlands National Park, which are relatively high in soil carbonates. The second experiment compared nutrient extraction data provided by the four methods from soils equilibrated at two temperatures, "warm" and "cold." The third experiment extracted nutrients from the same soils in a field equilibration. Our results show that the four extraction techniques are not comparable. This conclusion is due to differences among the methods in the net quantities of nutrients extracted from equivalent soil volumes, in the proportional representation of nutrients within similar soils and treatments, in the measurement of nutrients that were added in known quantities, and even in the order of nutrients ranked by net abundance. We attribute the disparities in nutrient measurement among the different resin forms to interacting effects of the inherent differences in resin exchange capacity, differences among nutrients in their resin affinities, and possibly the relatively short equilibration time for laboratory trials. One constraint for measuring carbonate-related nutrients in high-carbonate soils is the conventional ammonium acetate extraction method, which we suspect of dissolving fine CaCO3 particles that are more abundant in Nakai series soils, resulting in erroneously high Ca2+ estimates. For study of plant-available nutrients, it is important to identify the nutrients of foremost interest and understand differences in their resin sorption dynamics to determine the most appropriate extraction method.

  3. Evolution of Fe species during the synthesis of over-exchanged Fe/ZSM5 obtained by chemical vapor deposition of FeCl3

    NARCIS (Netherlands)

    Battiston, AA; Bitter, JH; de Groot, FMF; Overweg, AR; Stephan, O; van Bokhoven, JA; Kooyman, PJ; van der Spek, C; Vanko, G; Koningsberger, DC

    2003-01-01

    The evolution of iron in over-exchanged Fe/ZSM5 prepared via chemical vapor deposition of FeCl3 was studied at each stage of the synthesis. Different characterization techniques (EXAFS, HR-XANES, Fe-57 Mossbauer spectroscopy, Al-27 NMR, EELS, HR-TEM, XRD, N-2 physisorption, and FTIR spectroscopy) we

  4. Sister chromatid exchanges in the bone marrow cells of in vivo rats induced by gamma radiation and chemical mutagens

    International Nuclear Information System (INIS)

    Sister chromatid exchanges (SCE) in the bone marrow of in vivo rats induced by gamma radiation doses and by the chemical mutagens, mitomycin C (MMC), cyclophosphamide (CP), and sulphonate-methylmethane (SMM), were studied. The purpose was to evaluate the sensitivity and reproducibility of a simplified SCE in vivo detecting system developed in our laboratory and to compare the results obtained with those reported elsewhere. Simplification consisted in administering the amounts of 5-bromo-2'-deoxyuridine (BrdU) necessary to observe the SCE, after first adsorbing the BrdU in activated carbon and then injecting it interperitoneally, into the rats. The results were a longer time in vivo ADN incorporation without convulsions in the rats, and a reduction in the time course as compared to other methods. We observed a basal rate of 3.6+-0.37 SCE/cell and that: 0.44 Gy of gamma radiation induced 7.7+-0.73 SCE/cell; 1.6 μg/g of MMC induced 8.1+-1.20 SCE/cell; 5 μg/g of CP induced 8.25+-1.5 SCE/cell, 40 μg/g of SMM induced 22.0+-5 SCE/cell and 380 μg/g of sulphonate-ethylmethane induced 8.6+-1.2 SCE/cell. This showed that all the agents were capable of inducing SCE in the bone marrow cells of rats in vivo under our conditions. We noted a greater induced efficiency for gamma radiation than the obtained by other investigators and a relatively similar efficiency in the case of chemical mutagens as reported in other studies. (author)

  5. Muscle oxidative phosphorylation quantitation using creatine chemical exchange saturation transfer (CrCEST) MRI in mitochondrial disorders

    Science.gov (United States)

    DeBrosse, Catherine; Nanga, Ravi Prakash Reddy; Wilson, Neil; D’Aquilla, Kevin; Elliott, Mark; Yan, Felicia; Wade, Kristin; Nguyen, Sara; Worsley, Diana; Parris-Skeete, Chevonne; McCormick, Elizabeth; Xiao, Rui; Cunningham, Zuela Zolkipli; Fishbein, Lauren; Nathanson, Katherine L.; Lynch, David R.; Stallings, Virginia A.; Yudkoff, Marc; Falk, Marni J.; Reddy, Ravinder; McCormack, Shana E.

    2016-01-01

    Systemic mitochondrial energy deficiency is implicated in the pathophysiology of many age-related human diseases. Currently available tools to estimate mitochondrial oxidative phosphorylation (OXPHOS) capacity in skeletal muscle in vivo lack high anatomic resolution. Muscle groups vary with respect to their contractile and metabolic properties. Therefore, muscle group–specific estimates of OXPHOS would be advantageous. To address this need, a noninvasive creatine chemical exchange saturation transfer (CrCEST) MRI technique has recently been developed, which provides a measure of free creatine. After exercise, skeletal muscle can be imaged with CrCEST in order to make muscle group–specific measurements of OXPHOS capacity, reflected in the recovery rate (τCr) of free Cr. In this study, we found that individuals with genetic mitochondrial diseases had significantly (P = 0.026) prolonged postexercise τCr in the medial gastrocnemius muscle, suggestive of less OXPHOS capacity. Additionally, we observed that lower resting CrCEST was associated with prolonged τPCr, with a Pearson’s correlation coefficient of –0.42 (P = 0.046), consistent with previous hypotheses predicting that resting creatine levels may correlate with 31P magnetic resonance spectroscopy–based estimates of OXPHOS capacity. We conclude that CrCEST can noninvasively detect changes in muscle creatine content and OXPHOS capacity, with high anatomic resolution, in individuals with mitochondrial disorders. PMID:27812541

  6. Chemical diffusion and surface exchange in selected Ln–Ba–Sr–Co–Fe perovskite-type oxides

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, K. [AGH University of Science and Technology, Faculty of Energy and Fuels, Department of Hydrogen Energy, al. A. Mickiewicza 30, 30-059 Krakow (Poland); Klimkowicz, A. [AGH University of Science and Technology, Faculty of Energy and Fuels, Department of Hydrogen Energy, al. A. Mickiewicza 30, 30-059 Krakow (Poland); Shibaura Institute of Technology, Department of Engineering Science and Mechanics, 3-7-5, Toyosu, Koto-ku, 135-8548 Tokyo (Japan); Świerczek, K., E-mail: xi@agh.edu.pl [AGH University of Science and Technology, Faculty of Energy and Fuels, Department of Hydrogen Energy, al. A. Mickiewicza 30, 30-059 Krakow (Poland); Malik, A. [AGH University of Science and Technology, Faculty of Energy and Fuels, Department of Hydrogen Energy, al. A. Mickiewicza 30, 30-059 Krakow (Poland); Ariga, Y.; Tominaga, T.; Takasaki, A. [Shibaura Institute of Technology, Department of Engineering Science and Mechanics, 3-7-5, Toyosu, Koto-ku, 135-8548 Tokyo (Japan)

    2015-10-05

    Highlights: • Characterization of basic physicochemical properties of selected Ln–Ba–Sr–Co–Fe perovskite-type oxides. • Determination of D and K for Ln–Ba–Sr–Co–Fe perovskite-type oxides. • Strong effect of enthalpy of oxidation and influence of porosity recorded. • Possibility of using X-ray diffraction data for evaluation of transport coefficients. - Abstract: In this paper, a discussion on determination of chemical diffusion coefficient (D) and surface exchange reaction coefficient (K) was given on a basis of electrical conductivity and mass relaxation experiments, performed for selected Ln–Ba–Sr–Co–Fe perovskite-type oxides. The synthesized materials were analyzed in terms of their basic physicochemical properties (crystal structure, oxygen nonstoichiometry, electrical conductivity). Gathered relaxation-type data were critically analyzed, and a strong effect of the enthalpy of the oxidation process, as well as an influence of the porosity were observed, showing limitations of applicability of these techniques, especially for simultaneous determination of D and K. An additional discussion and results were also given regarding possibility of using X-ray diffraction data, recorded during change of the oxygen partial pressure at elevated temperatures, for evaluation of the considered transport coefficients.

  7. A Potential Magnetic Resonance Imaging Technique Based on Chemical Exchange Saturation Transfer for In Vivo γ-Aminobutyric Acid Imaging

    Science.gov (United States)

    Yan, Gen; Zhang, Tao; Dai, Zhuozhi; Yi, Meizhi; Jia, Yanlong; Nie, Tingting; Zhang, Handi; Xiao, Gang; Wu, Renhua

    2016-01-01

    Purpose We developed a novel magnetic resonance imaging (MRI) technique based on chemical exchange saturation transfer (CEST) for GABA imaging and investigated the concentration-dependent CEST effect ofGABA in a rat model of brain tumor with blood—brain barrier (BBB) disruption. Materials and Methods All MRI studies were performed using a 7.0-T Agilent MRI scanner. Z-spectra for GABA were acquired at 7.0 T, 37°C, and a pH of 7.0 using varying B1 amplitudes. CEST images of phantoms with different concentrations of GABA solutions (pH, 7.0) and other metabolites (glutamine, myoinositol, creatinine, and choline) were collected to investigate the concentration-dependent CEST effect of GABA and the potential contribution from other brain metabolites. CEST maps for GABA in rat brains with tumors were collected at baseline and 50 min, 1.5 h, and 2.0 h after the injection of GABA solution. Results The CEST effect of GABA was observed at approximately 2.75 parts per million(ppm) downfield from bulk water, and this effect increased with an increase in the B1 amplitude and remained steady after the B1 amplitude reached 6.0 μT (255 Hz). The CEST effect of GABA was proportional to the GABA concentration in vitro. CEST imaging of GABA in a rat brain with a tumor and compromised BBB showed a gradual increase in the CEST effect after GABA injection. Conclusion The findings of this study demonstrate the feasibility and potential of CEST MRI with the optimal B1 amplitude, which exhibits excellent spatial and temporal resolutions, to map changes in GABA. PMID:27711138

  8. Biochemical imaging of cervical intervertebral discs with glycosaminoglycan chemical exchange saturation transfer magnetic resonance imaging: feasibility and initial results

    Energy Technology Data Exchange (ETDEWEB)

    Schleich, Christoph; Mueller-Lutz, Anja; Zimmermann, Lisa; Boos, Johannes; Wittsack, Hans-Joerg; Antoch, Gerald; Miese, Falk [Department of Diagnostic and Interventional Radiology, University Dusseldorf, Medical Faculty, Dusseldorf (Germany); Schmitt, Benjamin [Siemens Ltd. Australia, Healthcare Sector, Macquarie Park, NSW (Australia)

    2016-01-15

    To evaluate glycosaminoglycan chemical exchange saturation transfer (gagCEST) imaging at 3T in the assessment of the GAG content of cervical IVDs in healthy volunteers. Forty-two cervical intervertebral discs of seven healthy volunteers (four females, three males; mean age: 21.4 ± 1.4 years; range: 19-24 years) were examined at a 3T MRI scanner in this prospective study. The MRI protocol comprised standard morphological, sagittal T2 weighted (T2w) images to assess the magnetic resonance imaging (MRI) based grading system for cervical intervertebral disc degeneration (IVD) and biochemical imaging with gagCEST to calculate a region-of-interest analysis of nucleus pulposus (NP) and annulus fibrosus (AF). GagCEST of cervical IVDs was technically successful at 3T with significant higher gagCEST values in NP compared to AF (1.17 % ± 1.03 % vs. 0.79 % ± 1.75 %; p = 0.005). We found topological differences of gagCEST values of the cervical spine with significant higher gagCEST effects in lower IVDs (r = 1; p = 0). We could demonstrate a significant, negative correlation between gagCEST values and cervical disc degeneration of NP (r = -0.360; p = 0.019). Non-degenerated IVDs had significantly higher gagCEST effects compared to degenerated IVDs in NP (1.76 % ± 0.92 % vs. 0.52 % ± 1.17 %; p < 0.001). Biochemical imaging of cervical IVDs is feasible at 3T. GagCEST analysis demonstrated a topological GAG distribution of the cervical spine. The depletion of GAG in the NP with increasing level of morphological degeneration can be assessed using gagCEST imaging. (orig.)

  9. FORest Canopy Atmosphere Transfer (FORCAsT) 1.0: a 1-D model of biosphere-atmosphere chemical exchange

    Science.gov (United States)

    Ashworth, K.; Chung, S. H.; Griffin, R. J.; Chen, J.; Forkel, R.; Bryan, A. M.; Steiner, A. L.

    2015-11-01

    Biosphere-atmosphere interactions play a critical role in governing atmospheric composition, mediating the concentrations of key species such as ozone and aerosol, thereby influencing air quality and climate. The exchange of reactive trace gases and their oxidation products (both gas and particle phase) is of particular importance in this process. The FORCAsT (FORest Canopy Atmosphere Transfer) 1-D model is developed to study the emission, deposition, chemistry and transport of volatile organic compounds (VOCs) and their oxidation products in the atmosphere within and above the forest canopy. We include an equilibrium partitioning scheme, making FORCAsT one of the few canopy models currently capable of simulating the formation of secondary organic aerosols (SOAs) from VOC oxidation in a forest environment. We evaluate the capability of FORCAsT to reproduce observed concentrations of key gas-phase species and report modeled SOA concentrations within and above a mixed forest at the University of Michigan Biological Station (UMBS) during the Community Atmosphere-Biosphere Interactions Experiment (CABINEX) field campaign in the summer of 2009. We examine the impact of two different gas-phase chemical mechanisms on modelled concentrations of short-lived primary emissions, such as isoprene and monoterpenes, and their oxidation products. While the two chemistry schemes perform similarly under high-NOx conditions, they diverge at the low levels of NOx at UMBS. We identify peroxy radical and alkyl nitrate chemistry as the key causes of the differences, highlighting the importance of this chemistry in understanding the fate of biogenic VOCs (bVOCs) for both the modelling and measurement communities.

  10. Chemical exchange saturation transfer (CEST) MR technique for in-vivo liver imaging at 3.0 tesla

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Shu-Zhong; Deng, Min; Wang, Yi-Xiang J. [Chinese University of Hong Kong, Prince of Wales Hospital, Department of Imaging and Interventional Radiology, Faculty of Medicine (China); Yuan, Jing [Hong Kong Sanatorium and Hospital, Medical Physics and Research Department, Happy Valley, Hong Kong (China); Wei, Juan [Philips Healthcare Asia, Shanghai (China); Zhou, Jinyuan [Johns Hopkins University, Department of Radiology, Baltimore, MD (United States); Kennedy Krieger Institute, F.M. Kirby Research Center for Functional Brain Imaging, Baltimore, MD (United States)

    2016-06-15

    To evaluate Chemical Exchange Saturation Transfer (CEST) MRI for liver imaging at 3.0-T. Images were acquired at offsets (n = 41, increment = 0.25 ppm) from -5 to 5 ppm using a TSE sequence with a continuous rectangular saturation pulse. Amide proton transfer-weighted (APTw) and GlycoCEST signals were quantified as the asymmetric magnetization transfer ratio (MTR{sub asym}) at 3.5 ppm and the total MTR{sub asym} integrated from 0.5 to 1.5 ppm, respectively, from the corrected Z-spectrum. Reproducibility was assessed for rats and humans. Eight rats were devoid of chow for 24 hours and scanned before and after fasting. Eleven rats were scanned before and after one-time CCl4 intoxication. For reproducibility, rat liver APTw and GlycoCEST measurements had 95 % limits of agreement of -1.49 % to 1.28 % and -0.317 % to 0.345 %. Human liver APTw and GlycoCEST measurements had 95 % limits of agreement of -0.842 % to 0.899 % and -0.344 % to 0.164 %. After 24 hours, fasting rat liver APTw and GlycoCEST signals decreased from 2.38 ± 0.86 % to 0.67 ± 1.12 % and from 0.34 ± 0.26 % to -0.18 ± 0.37 % respectively (p < 0.05). After CCl4 intoxication rat liver APTw and GlycoCEST signals decreased from 2.46 ± 0.48 % to 1.10 ± 0.77 %, and from 0.34 ± 0.23 % to -0.16 ± 0.51 % respectively (p < 0.05). CEST liver imaging at 3.0-T showed high sensitivity for fasting as well as CCl4 intoxication. (orig.)

  11. Characterization of protein/ligand interactions by 1H/3H exchange: application to the hAsf1/ histone H3 complex

    International Nuclear Information System (INIS)

    In the first chapter will be exposed the main current methods of identification to high debit of the interactions protein-protein. Then the methods allowing to characterize the surfaces of interaction or to determine the structures of the complexes will be listed by discussing the main advantages and the inconveniences. Our approach of characterization of the zones of interaction protein-protein is a method of 'foot-printing' 1, based on the identification and radicals' quantification formed on the residues of proteins accessible to the water. The second chapter will so discuss the development of this method of radical identification using the atom of tritium as radioactive label. Our approach will finally be validated in the third chapter by applying it to the characterization of amino acids involved in the interaction enter the human protein anti silencing factor 1 (hAsf11-156) and a fragment of the histone H3. (N.C.)

  12. chemical studies and sorption behavior of some hazardous metal ions on polyacrylamide stannic (IV) molybdophosphate as 'organic - inorganic' composite cation - exchanger

    International Nuclear Information System (INIS)

    compsite materials formed by the combination of multivalent metal acid salts and organic polymers provide a new class of (organic-inorganic) hypride ion exchangers with better mechanical and granulometric properties, good ion-exchange capacity, higher chemical and radiation stabilites, reproducibility and selectivity for heavy metals. this material was characterized using X-ray (XRD and XRF), IR, TGA-DTA and total elemental analysis studies. on the basis of distribution studies, the material has been found to be highly selective for pb(II). thermodynamic parameters (i.e δG0, δ S0 and δH0) have also been calculated for the adsorption of Pb2+, Cs+, Fe3+, Cd2+, Cu+2, Zn2+, Co2+ and Eu3+ions on polyacrylamide Sn(IV) molybdophosphate showing that the overall adsorption process is spontaneous endothermic. the mechanism of diffusion of Fe3+, Co2+, Cu+2, Zn2+, Cd2+, Cs+, Pb2+ and Eu3+ in the H-form of polyacrylamide Sn(IV) molybdophosphate composite as cation exchanger was studied as a function of particle size, concentration of the exchanging ions, reaction temperature, dring temperature and pH. the exchange rate was controlled by particle diffusion mechanism as a limited batch techneque and is confirmed from straight lines of B versus 1/r2 polts. the values of diffusion coefficients, activation energy and entropy of activation were calculated and their significance was discussed. the data obtained have been comared with that reported for other organic and inorganic exchangers.

  13. Sister-chromatid exchanges and cell-cycle kinetics in the lymphocytes of workers occupationally exposed to a chemical mixture in the tyre industry.

    Science.gov (United States)

    Sasiadek, M

    1993-08-01

    Cytogenetic studies of clinically healthy workers employed in the rubber industry showed an increase in chromosome aberrations (CAs), sister-chromatid exchanges (SCEs) and a decrease in proliferation indices (PIs). The aim of the present study was to establish, using the SCE and PI tests, genotoxic effects of hazardous chemicals in the rubber industry. An increase in mean SCEs in the lymphocytes of vulcanizers as compared to controls was observed. Since the PI in the exposed group was insignificantly decreased as compared to the controls, it could be concluded that the SCE test is the most sensitive cytogenetic test for the detection of a genotoxic effect of chemicals in the rubber industry. There was no evidence in the present study that the genotoxic effect of chemicals in the rubber industry was enhanced by cigarette smoking. PMID:7688857

  14. Towards standards for data exchange and integration and their impact on a public database such as CEBS (Chemical Effects in Biological Systems)

    International Nuclear Information System (INIS)

    Integration, re-use and meta-analysis of high content study data, typical of DNA microarray studies, can increase its scientific utility. Access to study data and design parameters would enhance the mining of data integrated across studies. However, without standards for which data to include in exchange, and common exchange formats, publication of high content data is time-consuming and often prohibitive. The MGED Society ( (www.mged.org)) was formed in response to the widespread publication of microarray data, and the recognition of the utility of data re-use for meta-analysis. The NIEHS has developed the Chemical Effects in Biological Systems (CEBS) database, which can manage and integrate study data and design from biological and biomedical studies. As community standards are developed for study data and metadata it will become increasingly straightforward to publish high content data in CEBS, where they will be available for meta-analysis. Different exchange formats for study data are being developed: Standard for Exchange of Nonclinical Data (SEND; (www.cdisc.org)); Tox-ML ( (www.Leadscope.com)) and Simple Investigation Formatted Text (SIFT) from the NIEHS. Data integration can be done at the level of conclusions about responsive genes and phenotypes, and this workflow is supported by CEBS. CEBS also integrates raw and preprocessed data within a given platform. The utility and a method for integrating data within and across DNA microarray studies is shown in an example analysis using DrugMatrix data deposited in CEBS by Iconix Pharmaceuticals

  15. Chemical studies on the synthesis and characterization of some ion- exchange materials and its use in the treatment of hazardous wastes

    International Nuclear Information System (INIS)

    Now inorganic ion exchange materials play an important role in analytical chemistry, based originally on their thermal and radiation resistance as well as their stability to chemical attack.Vanadate salts are one of the main categories of inorganic ion exchange materials widely used in separation and preconcentration of some toxic and hazardous elements from different waste media. Attempts in this study are focused on the preparation of two inorganic ion exchange materials ,Tin Vanadate (SnV) and Titanium Potassium Vanadate(TiKV) for treatment of hazardous waste.These material were characterized using X-ray spectra (XRD and XRF), IR, TGA-DTA and total elemental analysis studies. On the basis of distribution studies, the materials have been found that they are highly selective for Pb(II) and Cs(I)ions. Thermodynamic parameters (i.e. ΔG, ΔS and ΔH) have also been calculated for the adsorption of Pb2+, Cs+, Fe3+, Cd2+, Cu+2, Zn2+and Co2+ ions on Tin Vanadate (SnV) and Titanium Potassium Vanadate(TiKV) showing that the overall adsorption process is spontaneous and endothermic. The mechanism of diffusion of Fe3+, Co2+, Cu2+, Zn2+, Cd2+, Cs+and Pb2+ ions for Tin Vanadate (SnV) and Titanium Potassium Vanadate(TiKV) as cation exchangers were studied as a function of particle size, concentration of the exchanging ions, reaction temperatures and drying temperatures. The exchange rate was controlled by a particle diffusion mechanism as a limited batch technique and is confirmed from straight lines of B versus 1/r2 plots. The values of diffusion coefficients, activation energies and entropies of activation were calculated and their significance was discussed. The data obtained have been compared with that reported for other inorganic exchangers. Exchange isotherms for Cs+ ,Co2+and Cd2+ions were determined at 25, 45 and 65±1 degree C. These isotherms showed that Cs+ ,Co2+and Cd2+ are physically adsorbed. Finally, separations of the above mentioned cations on Tin Vanadate

  16. Evolution of Fe Species during the Synthesis of Over-Exchanged Fe/ZSM5 Obtained by Chemical Vapor Deposition of FeCl3

    OpenAIRE

    Koningsberger, D.C.; Battiston, A.A.; Bitter, J.H.; Groot, F.M.F. de; Overweg, A.R.; Stephan, O; Bokhoven, J.A. van; Kooyman, P.J.

    2003-01-01

    The evolution of iron in over-exchanged Fe/ZSM5 prepared via chemical vapor deposition of FeCl{3} was studied at each stage of the synthesis. Different characterization techniques (EXAFS, HR-XANES, }5{}7{Fe Mossbauer spectroscopy, }2{}7{Al NMR, EELS, HR-TEM, XRD, N{2} physisorption, and FTIR spectroscopy) were applied in order to correlate the changes occurring in the local environment of the Fe atoms with migration and aggregation phenomena of iron at micro- and macroscopic scale. Mononuclea...

  17. Evolution of Fe species during the synthesis of over-exchanged Fe/ZSM5 obtained by chemical vapor deposition of FeCl3

    OpenAIRE

    Battiston, AA; Bitter, JH; de Groot, FMF; Overweg, AR; Stephan, O; van Bokhoven, JA; Kooyman, PJ; van der Spek, C.; Vanko, G.; Koningsberger, DC

    2003-01-01

    The evolution of iron in over-exchanged Fe/ZSM5 prepared via chemical vapor deposition of FeCl3 was studied at each stage of the synthesis. Different characterization techniques (EXAFS, HR-XANES, Fe-57 Mossbauer spectroscopy, Al-27 NMR, EELS, HR-TEM, XRD, N-2 physisorption, and FTIR spectroscopy) were applied in order to correlate the changes occurring in the local environment of the Fe atoms with migration and aggregation phenomena of iron at micro- and macroscopic scale. Mononuclear isolate...

  18. Electrical conductivity and oxygen exchange kinetics of La2NiO4+delta thin films grown by chemical vapor deposition

    DEFF Research Database (Denmark)

    Garcia, G.; Burriel, M.; Bonanos, Nikolaos;

    2008-01-01

    Epitaxial c-axis oriented La2NiO4+delta films were deposited onto SrTiO3 and NdGaO3 substrates by the pulsed injection metal organic chemical vapor deposition technique. Experimental conditions were optimized in order to accurately control the composition, thickness, and texture of the layers. X-...... by the electrical conductivity relaxation technique, from which the surface exchange coefficient was determined. (C) 2008 The Electrochemical Society.......Epitaxial c-axis oriented La2NiO4+delta films were deposited onto SrTiO3 and NdGaO3 substrates by the pulsed injection metal organic chemical vapor deposition technique. Experimental conditions were optimized in order to accurately control the composition, thickness, and texture of the layers. X...

  19. Method for heavy-water production by H2S--H2O chemical exchange process

    International Nuclear Information System (INIS)

    The invention discloses a heavy water production stage in a bithermal H2S gas H2O liquid exchange plant wherein the cold tower is operated under temperature and pressure conditions such that H2S in the liquid phase is formed and is maintained in the separation units (sieve trays or plates) of the cold tower. It has been found that the presence of liquid H2S acts as an efficient anti-foaming agent

  20. Optimization and application of atmospheric pressure chemical and photoionization hydrogen-deuterium exchange mass spectrometry for speciation of oxygen-containing compounds.

    Science.gov (United States)

    Acter, Thamina; Kim, Donghwi; Ahmed, Arif; Jin, Jang Mi; Yim, Un Hyuk; Shim, Won Joon; Kim, Young Hwan; Kim, Sunghwan

    2016-05-01

    This paper presents a detailed investigation of the feasibility of optimized positive and negative atmospheric pressure chemical ionization (APCI) mass spectrometry (MS) and atmospheric pressure photoionization (APPI) MS coupled to hydrogen-deuterium exchange (HDX) for structural assignment of diverse oxygen-containing compounds. The important parameters for optimization of HDX MS were characterized. The optimized techniques employed in the positive and negative modes showed satisfactory HDX product ions for the model compounds when dichloromethane and toluene were employed as a co-solvent in APCI- and APPI-HDX, respectively. The evaluation of the mass spectra obtained from 38 oxygen-containing compounds demonstrated that the extent of the HDX of the ions was structure-dependent. The combination of information provided by different ionization techniques could be used for better speciation of oxygen-containing compounds. For example, (+) APPI-HDX is sensitive to compounds with alcohol, ketone, or aldehyde substituents, while (-) APPI-HDX is sensitive to compounds with carboxylic functional groups. In addition, the compounds with alcohol can be distinguished from other compounds by the presence of exchanged peaks. The combined information was applied to study chemical compositions of degraded oils. The HDX pattern, double bond equivalent (DBE) distribution, and previously reported oxidation products were combined to predict structures of the compounds produced from oxidation of oil. Overall, this study shows that APCI- and APPI-HDX MS are useful experimental techniques that can be applied for the structural analysis of oxygen-containing compounds.

  1. ¹H and (15)N NMR Analyses on Heparin, Heparan Sulfates and Related Monosaccharides Concerning the Chemical Exchange Regime of the N-Sulfo-Glucosamine Sulfamate Proton.

    Science.gov (United States)

    Pomin, Vitor H

    2016-01-01

    Heparin and heparan sulfate are structurally related glycosaminoglycans (GAGs). Both GAGs present, although in different concentrations, N-sulfo-glucosamine (GlcNS) as one of their various composing units. The conditional fast exchange property of the GlcNS sulfamate proton in these GAGs has been pointed as the main barrier to its signal detection via NMR experiments, especially ¹H-(15)N HSQC. Here, a series of NMR spectra is collected on heparin, heparan sulfate and related monosaccharides. The N-acetyl glucosamine-linked uronic acid types of these GAGs were properly assigned in the ¹H-(15)N HSQC spectra. Dynamic nuclear polarization (DNP) was employed in order to facilitate 1D spectral acquisition of the sulfamate (15)N signal of free GlcNS. Analyses on the multiplet pattern of scalar couplings of GlcNS (15)N has helped to understand the chemical properties of the sulfamate proton in solution. The singlet peak observed for GlcNS happens due to fast chemical exchange of the GlcNS sulfamate proton in solution. Analyses on kinetics of alpha-beta anomeric mutarotation via ¹H NMR spectra have been performed in GlcNS as well as other glucose-based monosaccharides. 1D ¹H and 2D ¹H-(15)N HSQC spectra recorded at low temperature for free GlcNS dissolved in a proton-rich solution showed signals from all exchangeable protons, including those belonging to the sulfamate group. This work suits well to the current grand celebration of one-century-anniversary of the discovery of heparin. PMID:27618066

  2. Cleaning chemical and mechanical of heat exchangers in french nuclear plants; Limpieza mecanica y quimica de intercambiadores de calor en centrales nucleares francesas

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz, J. t.; Guerra, P.; Carreres, C.

    2013-03-01

    This project was carried out under the frame of the approval of LAINSA as a supplier of EDF in France. The inspection performed on systems called the moisture separator reheaters (GSS) of CPO series reactor of EDF nuclear power plants has shown evidence of significant clogging due to deposits of magnetite inside the tubes of tube bundle. The pressure drop between inlet and outlet of the heating was close to maximum design criterion. This effect could result in equipment damage and loss of plant productivity. The aim of the work was the design, development, approval and implementation of a procedure for un blocking the tubes of the GSS respecting the integrity of materials and ensuring the harmlessness of cleaning procedures. The procedure used was to completely remove magnetite deposits in order to recover a passage diameter and a surface finish equivalent to the origin, thus avoiding the replacement of the GSS and obtaining a considerable reduction of costs. The achieve these objectives we have developed a procedure that is basically a mechanical pre-cleaning of all tubes of the GSS in order to unblock tem, followed by a chemical cleaning where magnetite is dissolved and crawled out of the tube bundle. The main results were: -Corrosion less than 10 microns. 100-110 Kg of magnetite removed by heat exchanger. -Final pressure drop similar to that of new equipment. -Waste water: 70 m{sup 3} per exchanger, which were managed by an authorized waste management company. This procedure has been applied successfully in 14 GSS type heat exchangers in Fessenheim and Bugey nuclear power plants in France between 2009 and 2011. This project demonstrates that the long experience of LAINSA in the Spanish nuclear industry along with the knowledge and experience in chemical cleaning of SOLARCA, have served to successfully work demanding and mature markets such as the French nuclear market, solving the problem of deposits of magnetite with an effective and safe method for the treated

  3. ¹H and (15)N NMR Analyses on Heparin, Heparan Sulfates and Related Monosaccharides Concerning the Chemical Exchange Regime of the N-Sulfo-Glucosamine Sulfamate Proton.

    Science.gov (United States)

    Pomin, Vitor H

    2016-09-07

    Heparin and heparan sulfate are structurally related glycosaminoglycans (GAGs). Both GAGs present, although in different concentrations, N-sulfo-glucosamine (GlcNS) as one of their various composing units. The conditional fast exchange property of the GlcNS sulfamate proton in these GAGs has been pointed as the main barrier to its signal detection via NMR experiments, especially ¹H-(15)N HSQC. Here, a series of NMR spectra is collected on heparin, heparan sulfate and related monosaccharides. The N-acetyl glucosamine-linked uronic acid types of these GAGs were properly assigned in the ¹H-(15)N HSQC spectra. Dynamic nuclear polarization (DNP) was employed in order to facilitate 1D spectral acquisition of the sulfamate (15)N signal of free GlcNS. Analyses on the multiplet pattern of scalar couplings of GlcNS (15)N has helped to understand the chemical properties of the sulfamate proton in solution. The singlet peak observed for GlcNS happens due to fast chemical exchange of the GlcNS sulfamate proton in solution. Analyses on kinetics of alpha-beta anomeric mutarotation via ¹H NMR spectra have been performed in GlcNS as well as other glucose-based monosaccharides. 1D ¹H and 2D ¹H-(15)N HSQC spectra recorded at low temperature for free GlcNS dissolved in a proton-rich solution showed signals from all exchangeable protons, including those belonging to the sulfamate group. This work suits well to the current grand celebration of one-century-anniversary of the discovery of heparin.

  4. Effect of resin charged functional group, porosity, and chemical matrix on the long-term pharmaceutical removal mechanism by conventional ion exchange resins.

    Science.gov (United States)

    Wang, Wei; Li, Xiaofeng; Yuan, Shengliu; Sun, Jian; Zheng, Shaokui

    2016-10-01

    This study attempted to clarify the long-term pharmaceutical removal mechanism from sewage treatment plant effluent during the cyclical adsorption-regeneration operation of 5 commercial resin-based fixed-bed reactors with the simultaneous occurrence of electrostatic interactions and complex non-electrostatic interactions. It examined 12 pharmaceuticals belonging to 10 therapeutic classes with different predominant existing forms and hydrophobicities. Furthermore, the effect of the resin charged functional group (strong-base vs. strong-acid vs. non-ionic), porosity (macroporous vs. gel), and chemical matrix (polystyrenic vs. polyacrylic) on the mechanism was investigated to optimize resin properties and achieve higher pharmaceutical removal. The results reported herein indicate the importance of non-electrostatic interactions between pharmaceuticals and the resin backbone during short-term cyclical operation (i.e., the 1st adsorption-regeneration cycle). With the development of cyclical operation, however, non-electrostatic interaction-induced pharmaceutical removal generally decreased and even disappeared when equilibrium was achieved between the influent and the resin. Despite pharmaceutical therapeutic class or hydrophilicity, anion (or cation) exchange resin preferentially removed those pharmaceuticals that were predominantly present as organic anions (or cations) by ion exchange process during long-term cyclical operation (i.e., ≥6 adsorption-regeneration cycles). Besides pharmaceuticals predominantly present as undissociated molecules, some amphoteric pharmaceuticals containing large amounts of zwitterions were also difficult to remove by ion exchange resin. Additionally, neither resin porosity nor chemical matrix had any significant effect on the long-term pharmaceutical removal mechanism.

  5. Effect of resin charged functional group, porosity, and chemical matrix on the long-term pharmaceutical removal mechanism by conventional ion exchange resins.

    Science.gov (United States)

    Wang, Wei; Li, Xiaofeng; Yuan, Shengliu; Sun, Jian; Zheng, Shaokui

    2016-10-01

    This study attempted to clarify the long-term pharmaceutical removal mechanism from sewage treatment plant effluent during the cyclical adsorption-regeneration operation of 5 commercial resin-based fixed-bed reactors with the simultaneous occurrence of electrostatic interactions and complex non-electrostatic interactions. It examined 12 pharmaceuticals belonging to 10 therapeutic classes with different predominant existing forms and hydrophobicities. Furthermore, the effect of the resin charged functional group (strong-base vs. strong-acid vs. non-ionic), porosity (macroporous vs. gel), and chemical matrix (polystyrenic vs. polyacrylic) on the mechanism was investigated to optimize resin properties and achieve higher pharmaceutical removal. The results reported herein indicate the importance of non-electrostatic interactions between pharmaceuticals and the resin backbone during short-term cyclical operation (i.e., the 1st adsorption-regeneration cycle). With the development of cyclical operation, however, non-electrostatic interaction-induced pharmaceutical removal generally decreased and even disappeared when equilibrium was achieved between the influent and the resin. Despite pharmaceutical therapeutic class or hydrophilicity, anion (or cation) exchange resin preferentially removed those pharmaceuticals that were predominantly present as organic anions (or cations) by ion exchange process during long-term cyclical operation (i.e., ≥6 adsorption-regeneration cycles). Besides pharmaceuticals predominantly present as undissociated molecules, some amphoteric pharmaceuticals containing large amounts of zwitterions were also difficult to remove by ion exchange resin. Additionally, neither resin porosity nor chemical matrix had any significant effect on the long-term pharmaceutical removal mechanism. PMID:27367175

  6. Characterization of mu s-ms dynamics of proteins using a combined analysis of N-15 NMR relaxation and chemical shift: Conformational exchange in plastocyanin induced by histidine protonations

    DEFF Research Database (Denmark)

    Hass, M. A. S.; Thuesen, Marianne Hallberg; Christensen, Hans Erik Mølager;

    2004-01-01

    An approach is presented that allows a detailed, quantitative characterization of conformational exchange processes in proteins on the mus-ms time scale. The approach relies on a combined analysis of NMR relaxation rates and chemical shift changes and requires that the chemical shift...... variabilis (A.v. PCu) (Ma, L.; Hass, M. A. S.; Vierick, N.; Kristensen, S. M.; Ulstrup, J.; Led, J. J. Biochemistry 2003, 42, 320-330). The R-1 and R-2 relaxation rates of the backbone N-15 nuclei were measured at a series of pH and temperatures on an 15N labeled sample of A.v. PCu, and the 15 N chemical...... quantitatively by the correlation between the R-ex terms and the corresponding chemical shift differences of the exchanging species. By this approach, the R-ex terms of N-15 nuclei belonging to contiguous regions in the protein could be assigned to the same exchange process. Furthermore, the analysis...

  7. Intracellular water exchange for measuring the dry mass, water mass and changes in chemical composition of living cells.

    Directory of Open Access Journals (Sweden)

    Francisco Feijó Delgado

    Full Text Available We present a method for direct non-optical quantification of dry mass, dry density and water mass of single living cells in suspension. Dry mass and dry density are obtained simultaneously by measuring a cell's buoyant mass sequentially in an H2O-based fluid and a D2O-based fluid. Rapid exchange of intracellular H2O for D2O renders the cell's water content neutrally buoyant in both measurements, and thus the paired measurements yield the mass and density of the cell's dry material alone. Utilizing this same property of rapid water exchange, we also demonstrate the quantification of intracellular water mass. In a population of E. coli, we paired these measurements to estimate the percent dry weight by mass and volume. We then focused on cellular dry density - the average density of all cellular biomolecules, weighted by their relative abundances. Given that densities vary across biomolecule types (RNA, DNA, protein, we investigated whether we could detect changes in biomolecular composition in bacteria, fungi, and mammalian cells. In E. coli, and S. cerevisiae, dry density increases from stationary to exponential phase, consistent with previously known increases in the RNA/protein ratio from up-regulated ribosome production. For mammalian cells, changes in growth conditions cause substantial shifts in dry density, suggesting concurrent changes in the protein, nucleic acid and lipid content of the cell.

  8. Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challenge.

    Science.gov (United States)

    Perryman, Alexander L; Santiago, Daniel N; Forli, Stefano; Santos-Martins, Diogo; Olson, Arthur J

    2014-04-01

    To rigorously assess the tools and protocols that can be used to understand and predict macromolecular recognition, and to gain more structural insight into three newly discovered allosteric binding sites on a critical drug target involved in the treatment of HIV infections, the Olson and Levy labs collaborated on the SAMPL4 challenge. This computational blind challenge involved predicting protein-ligand binding against the three allosteric sites of HIV integrase (IN), a viral enzyme for which two drugs (that target the active site) have been approved by the FDA. Positive control cross-docking experiments were utilized to select 13 receptor models out of an initial ensemble of 41 different crystal structures of HIV IN. These 13 models of the targets were selected using our new "Rank Difference Ratio" metric. The first stage of SAMPL4 involved using virtual screens to identify 62 active, allosteric IN inhibitors out of a set of 321 compounds. The second stage involved predicting the binding site(s) and crystallographic binding mode(s) for 57 of these inhibitors. Our team submitted four entries for the first stage that utilized: (1) AutoDock Vina (AD Vina) plus visual inspection; (2) a new common pharmacophore engine; (3) BEDAM replica exchange free energy simulations, and a Consensus approach that combined the predictions of all three strategies. Even with the SAMPL4's very challenging compound library that displayed a significantly lower amount of structural diversity than most libraries that are conventionally employed in prospective virtual screens, these approaches produced hit rates of 24, 25, 34, and 27 %, respectively, on a set with 19 % declared binders. Our only entry for the second stage challenge was based on the results of AD Vina plus visual inspection, and it ranked third place overall according to several different metrics provided by the SAMPL4 organizers. The successful results displayed by these approaches highlight the utility of the computational

  9. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  10. Modeling of the interaction between chemical and mechanical behavior of ion exchange resins encapsulated into a cement-based matrix

    International Nuclear Information System (INIS)

    Ion exchange resins (IER) are widely used in the nuclear industry to purge non directly storable infected effluents. IER then become a solid waste which could be stored as any classical nuclear waste. One way of conditioning consists in embedding it into a cement paste matrix. This process raises some concerns regarding the cohesiveness of the composite. Once embedded, the IER might indeed interact with the cement paste which would lead, in some cases, to the swelling of the composite. This thesis has been set up to address this potential issue, with the aim to develop a numerical tool able to predict the mechanical behavior of this kind of material. This work only focuses on the long term behavior and more specifically on the potential degradations of the cement paste/IER composite due to cationic IER. (author)

  11. Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites.

    Science.gov (United States)

    Tuma, Christian; Sauer, Joachim

    2015-09-14

    A hybrid MP2:DFT (second-order Møller-Plesset perturbation theory-density functional theory) method that combines MP2 calculations for cluster models with DFT calculations for the full periodic structure is used to localize minima and transition structures for proton jumps at different Brønsted sites in different frameworks (chabazite, faujasite, ferrierite, and ZSM-5) and at different crystallographic positions of a given framework. The MP2 limit for the periodic structures is obtained by extrapolating the results of a series of cluster models of increasing size. A coupled-cluster (CCSD(T)) correction to MP2 energies is calculated for cluster models consisting of three tetrahedra. For the adsorption energies, this difference is small, between 0.1 and 0.9 kJ/mol, but for the intrinsic proton exchange barriers, this difference makes a significant (10.85 ± 0.25 kJ/mol) and almost constant contribution across different systems. The total values of the adsorption energies vary between 22 and 34 kJ/mol, whereas the total proton exchange energy barriers fall in the narrow range of 152-156 kJ/mol. After adding nuclear motion contributions (harmonic approximation, 298 K), intrinsic enthalpy barriers between 134 and 141 kJ/mol and apparent energy barriers between 105 and 118 kJ/mol are predicted for the different sites examined for the different frameworks. These predictions are consistent with experimental results available for faujasite, ferrierite, and ZSM-5. PMID:26374003

  12. Water-soluble gold nanoclusters prepared by protein-ligand interaction as fluorescent probe for real-time assay of pyrophosphatase activity.

    Science.gov (United States)

    Deng, Hao-Hua; Wang, Fei-Fei; Shi, Xiao-Qiong; Peng, Hua-Ping; Liu, Ai-Lin; Xia, Xing-Hua; Chen, Wei

    2016-09-15

    This paper reports a new and facile method for the synthesis of water-soluble thiolate-protected AuNCs via protein-ligand interaction. Using 3-mercaptopropionic acid (MPA) as a model ligand and bovine serum albumin (BSA) as a model protein, water-soluble AuNCs (BSA/MPA-AuNCs) with intense orange-yellow fluorescent emission (quantum yield=16%) are obtained. Results show that AuNCs produced with this method have hydrophobic interactions with BSA. The synthetic strategy is then successfully extended to produce water-soluble AuNCs protected by other thiolates. Moreover, a sensitive and eco-friendly sensing system is established for detection of the activity of inorganic pyrophosphatase (PPase), which relies on the selective coordination of Fe(3+)with BSA/MPA-AuNCs, the higher affinity between pyrophosphate (PPi) and Fe(3+), and the hydrolysis of PPi by PPase. A good linearity between the fluorescence intensity and PPase activity within the range from 0.1 to 3U/L is found, with a detection limit down to 0.07U/L. Additionally, the fluorescent assay developed here is utilized to assay the PPase activity in real biological samples and as well as to evaluate PPase inhibitor, illustrating the great potential for biological analysis. PMID:27093483

  13. Chemical and radiation stability of a proprietary cesium ion exchange material manufactured from WWL membrane and SuperLig{reg_sign} 644

    Energy Technology Data Exchange (ETDEWEB)

    Brown, G.N.; Carson, K.J.; DesChane, J.R.; Elovich, R.J.; Berry, P.K.

    1996-09-01

    Pretreatment of nuclear process wastes for ion exchange removal of Cs and other radionuclides is one way to minimize amount of high-level radioactive waste at Hanford. This study evaluated Cs-selective SuperLig{reg_sign}644 (IBC Advanced Technologies, American Fork UT) entrapped in a proprietary WWL web membrane (3M) for chemical/radiation stability in simulated caustic neutralized current acid waste (NCAW), 0.5M HNO{sub 3}, water, and air. After exposure up to 2.0E+09 rad, the material was evaluated for Cs uptake in 5M sodium NCAW simulants with varying Cs contents. Radiolytic stability appears to be sufficient for ion exchange pretreatment of radioactive Cs: essentially no decrease in Cs selectivity or loading (Kd) was observed during {sup 60}Cs gamma irradiation in water or 0.5M HNO{sub 3} up to 1.0E+09 rad. Cs Kd decreased by a factor of 2 after 2.0E+09 rad exposure. Cs Kd did not change during irradiation in 5M NCAW or ambient air up to 1.0E+08 rad, but decreased by more than an order of magnitude between 1.0E+08 and 2.0E+09 rad (not typical of process conditions). Chemical stability under caustic conditions is lower than in air or under neutral/acidic conditions. Results indicate that this material is less stable in caustic solution irrespective of radiation exposure. Samples of the membrane retained their physical form throughout the entire experiment and were only slightly brittle after exposure to 2.0E+09 rad. (The material evaluated was a finely ground (400 mesh) particulate engineered to form a polymeric fiber (WWL), not the macroscopic form of SuperLig{reg_sign} 644 resin (20 to 50 mesh).)

  14. Mixed ion-exchanger chemically modified carbon paste ion-selective electrodes for determination of triprolidine hydrochloride

    OpenAIRE

    Yousry M. Issa; Fekria M. Abu Attia; Nahla S. Ismail

    2010-01-01

    Triprolidine hydrochloride (TpCl) ion-selective carbon paste electrodes were constructed using Tp-TPB/Tp-CoN and Tp-TPB/Tp-PTA as ion-exchangers. The two electrodes revealed Nernstian responses with slopes of 58.4 and 58.1 mV decade−1 at 25 °C in the ranges 6 × 10−6–1 × 10−2 and 2 × 10−5–1 × 10−2 M for Tp-TPB/Tp-CoN and Tp-TPB/Tp-PTA, respectively. The potentials of these electrodes were independent of pH in the ranges of 2.5–7.0 and 4.5–7.0, and detection limits were 6 × 10−6 and 1 × 10−5 M ...

  15. Modelling of the interaction between chemical and mechanical behaviour of ion exchange resins incorporated into a cement-based matrix

    Directory of Open Access Journals (Sweden)

    Le Bescop P.

    2013-07-01

    Full Text Available In this paper, we present a predictive model, based on experimental data, to determine the macroscopic mechanical behavior of a material made up of ion exchange resins solidified into a CEM III cement paste. Some observations have shown that in some cases, a significant macroscopic expansion of this composite material may be expected, due to internal pressures generated in the resin. To build the model, we made the choice to break down the problem in two scale’s studies. The first deals with the mechanical behavior of the different heterogeneities of the composite, i.e. the resin and the cement paste. The second upscales the information from the heterogeneities to the Representative Elementary Volume (REV of the composite. The heterogeneities effects are taken into account in the REV by applying a homogenization method derived from the Eshelby theory combined with an interaction coefficient drawn from the poroelasticity theory. At the first scale, from the second thermodynamic law, a formulation is developed to estimate the resin microscopic swelling. The model response is illustrated on a simple example showing the impact of the calculated internal pressure, on the macroscopic strain.

  16. Ultrasonic-assisted synthesis of ZrO2 nanoparticles and their application to improve the chemical stability of Nafion membrane in proton exchange membrane (PEM) fuel cells.

    Science.gov (United States)

    Taghizadeh, Mohammad Taghi; Vatanparast, Morteza

    2016-12-01

    Zirconium dioxide (ZrO2) nanoparticles were fabricated successfully via ultrasonic-assisted method using ZrO(NO3)2·H2O, ethylenediamine and hydrazine as precursors in aqueous solution. Morphology, structure and composition of the obtained products were characterized by means of X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), dynamic light scattering (DLS), Fourier transform infrared spectroscopy (FT-IR) and diffuse reflectance spectroscopy (DRS). Then, the synthesized nanoparticles were used to prepare Nafion/ZrO2 nanocomposite membranes. The properties of the membranes were studied by ion exchange capacity (IEC) proton conductivity (σ), thermal stability and water uptake measurements. The ex-situ Fenton's test was used to investigate the chemical stability of the membranes. From our results, compared with Nafion membrane, the nanocomposite membrane exhibited lower fluoride release and weight loss. Therefore, it can concluded that Nafion/ZrO2 nanocomposite exhibit more chemical stability than the pure Nafion membrane. ATR-FTIR spectra and SEM surface images of membranes also confirm these results. PMID:27544443

  17. Mixed ion-exchanger chemically modified carbon paste ion-selective electrodes for determination of triprolidine hydrochloride

    Directory of Open Access Journals (Sweden)

    Yousry M. Issa

    2010-01-01

    Full Text Available Triprolidine hydrochloride (TpCl ion-selective carbon paste electrodes were constructed using Tp-TPB/Tp-CoN and Tp-TPB/Tp-PTA as ion-exchangers. The two electrodes revealed Nernstian responses with slopes of 58.4 and 58.1 mV decade−1 at 25 °C in the ranges 6 × 10−6–1 × 10−2 and 2 × 10−5–1 × 10−2 M for Tp-TPB/Tp-CoN and Tp-TPB/Tp-PTA, respectively. The potentials of these electrodes were independent of pH in the ranges of 2.5–7.0 and 4.5–7.0, and detection limits were 6 × 10−6 and 1 × 10−5 M for Tp-TPB/Tp-CoN and Tp-TPB/Tp-PTA, respectively. The electrodes showed a very good selectivity for TpCl with respect to a large number of inorganic cations and compounds. The standard addition, potentiometric titration methods and FIA were applied to the determination of TpCl in pure solutions and pharmaceutical preparations. The results obtained were in close agreement with those found by the official method. The mean recovery values were 100.91% and 97.92% with low coefficient of variation values of 0.94%, and 0.56% in pure solutions, 99.82% and 98.53% with coefficient of variation values of 2.20%, and 0.73% for Actifed tablet and Actifed syrup, respectively, using the Tp-TPB/Tp-CoN electrode, and 98.85%, and 99.18% with coefficient of variation values of 0.48% and 0.85% for Actifed tablet and Actifed syrup, respectively, using the Tp-TPB/Tp-PTA electrode.

  18. BDflex: A method for efficient treatment of molecular flexibility in calculating protein-ligand binding rate constants from Brownian dynamics simulations

    Science.gov (United States)

    Greives, Nicholas; Zhou, Huan-Xiang

    2012-10-01

    A method developed by Northrup et al. [J. Chem. Phys. 80, 1517 (1984)], 10.1063/1.446900 for calculating protein-ligand binding rate constants (ka) from Brownian dynamics (BD) simulations has been widely used for rigid molecules. Application to flexible molecules is limited by the formidable computational cost to treat conformational fluctuations during the long BD simulations necessary for ka calculation. Here, we propose a new method called BDflex for ka calculation that circumvents this problem. The basic idea is to separate the whole space into an outer region and an inner region, and formulate ka as the product of kE and bar η _d, which are obtained by separately solving exterior and interior problems. kE is the diffusion-controlled rate constant for the ligand in the outer region to reach the dividing surface between the outer and inner regions; in this exterior problem conformational fluctuations can be neglected. bar η _d is the probability that the ligand, starting from the dividing surface, will react at the binding site rather than escape to infinity. The crucial step in reducing the determination of bar η _d to a problem confined to the inner region is a radiation boundary condition imposed on the dividing surface; the reactivity on this boundary is proportional to kE. By confining the ligand to the inner region and imposing the radiation boundary condition, we avoid multiple-crossing of the dividing surface before reaction at the binding site and hence dramatically cut down the total simulation time, making the treatment of conformational fluctuations affordable. BDflex is expected to have wide applications in problems where conformational fluctuations of the molecules are crucial for productive ligand binding, such as in cases where transient widening of a bottleneck allows the ligand to access the binding pocket, or the binding site is properly formed only after ligand entrance induces the closure of a lid.

  19. Kinetic identification of protein ligands in a 51,200 small-molecule library using microarrays and a label-free ellipsometric scanner

    Science.gov (United States)

    Landry, James P.; Proudian, Andrew P.; Malovichko, Galina; Zhu, Xiangdong

    2013-02-01

    Drug discovery begins by identifying protein-small molecule binding pairs. Afterwards, binding kinetics and biofunctional assays are performed, to reduce candidates for further development. High-throughput screening, typically employing fluorescence, is widely used to find protein ligands in small-molecule libraries, but is rarely used for binding kinetics measurement because: (1) attaching fluorophores to proteins can alter kinetics and (2) most label-free technologies for kinetics measurement are inherently low-throughput and consume expensive sensing surfaces. We addressed this need with polarization-modulated ellipsometric scanning microscopes, called oblique-incidence reflectivity difference (OI-RD). Label-free ligand screening and kinetics measurement are performed simultaneously on small-molecule microarrays printed on relatively inexpensive isocyanate-functionalized glass slides. As a microarray is reacted, an OI-RD microscope tracks the change in surface-bound macromolecule density in real-time at every spot. We report progress applying OI-RD to screen purified proteins and virus particles against a 51,200-compound library from the National Cancer Institute. Four microarrays, each containing 12,800 library compounds, are installed in four flow cells in an automated OI-RD microscope. The slides are reacted serially, each giving 12,800 binding curves with ~30 sec time resolution. The entire library is kinetically screened against a single probe in ~14 hours and multiple probes can be reacted sequentially under automation. Real-time binding detection identifies both high-affinity and low-affinity (transient binding) interactions; fluorescence endpoint images miss the latter. OI-RD and microarrays together is a powerful high-throughput tool for early stage drug discovery and development. The platform also has great potential for downstream steps such as in vitro inhibition assays.

  20. Investigation into the Cause of Spontaneous Emulsification of a Free Steel Droplet; Validation of the Chemical Exchange Pathway

    Science.gov (United States)

    Spooner, Stephen; Assis, Andre N.; Warnett, Jason; Fruehan, Richard; Williams, Mark A.; Sridhar, Seetharaman

    2016-05-01

    Small Fe-based droplets have been heated to a molten phase suspended within a slag medium to replicate a partial environment within the basic oxygen furnace (BOF). The confocal scanning laser microscope (CSLM) has been used as a heating platform to interrogate the effect of impurities and their transfer across the metal/slag interface, on the emulsification of the droplet into the slag medium. The samples were then examined through X-ray computer tomography (XCT) giving the mapping of emulsion dispersion in 3D space, calculating the changing of interfacial area between the two materials, and changes of material volume due to material transfer between metal and slag. Null experiments to rule out thermal gradients being the cause of emulsification have been conducted as well as replication of the previously reported study by Assis et al.[1] which has given insights into the mechanism of emulsification. Finally chemical analysis was conducted to discover the transfer of oxygen to be the cause of emulsification, leading to a new study of a system with undergoing oxygen equilibration.

  1. Investigation into the Cause of Spontaneous Emulsification of a Free Steel Droplet; Validation of the Chemical Exchange Pathway

    Science.gov (United States)

    Spooner, Stephen; Assis, Andre N.; Warnett, Jason; Fruehan, Richard; Williams, Mark A.; Sridhar, Seetharaman

    2016-08-01

    Small Fe-based droplets have been heated to a molten phase suspended within a slag medium to replicate a partial environment within the basic oxygen furnace (BOF). The confocal scanning laser microscope (CSLM) has been used as a heating platform to interrogate the effect of impurities and their transfer across the metal/slag interface, on the emulsification of the droplet into the slag medium. The samples were then examined through X-ray computer tomography (XCT) giving the mapping of emulsion dispersion in 3D space, calculating the changing of interfacial area between the two materials, and changes of material volume due to material transfer between metal and slag. Null experiments to rule out thermal gradients being the cause of emulsification have been conducted as well as replication of the previously reported study by Assis et al.[1] which has given insights into the mechanism of emulsification. Finally chemical analysis was conducted to discover the transfer of oxygen to be the cause of emulsification, leading to a new study of a system with undergoing oxygen equilibration.

  2. Effects of field-applied composted cattle manure and chemical fertilizer on ammonia and particulate ammonium exchanges at an upland field

    Science.gov (United States)

    Hayashi, Kentaro; Koga, Nobuhisa; Yanai, Yosuke

    The present study aimed to investigate the NH 3 volatilization loss from field-applied compost and chemical fertilizer and evaluate the atmosphere-land exchange of NH 3 and particulate NH 4+ (pNH 4) at an upland field with volcanic ash soil (Andosol) in Hokkaido, northern Japan. Two-step basal fertilization was conducted on the bare soil surface. First, a moderately fermented compost of cattle manure was applied by surface incorporation (mixing depth, 0-15 cm) at a rate of 117 kg N ha -1 as total nitrogen (T-N) corresponding to 9.9 kg N ha -1 as ammoniacal nitrogen (NH 4-N). Twelve days later, a chemical fertilizer containing 10% (w/w) of NH 4-N as a mixture of ammonium sulfate and ammonium phosphates was applied by row placement (cover depth, 3 cm) at a rate of 100 kg N ha -1 as NH 4-N. The study period was divided into the first-half, beginning after the compost application (CCM period), and the second-half, beginning after the chemical fertilizer application (CF period). The mean air concentrations of NH 3 and pNH 4 (1.5 m height) were 7.6 and 3.0 μg N m -3, respectively, in the CCM period; the values were 3.7 and 3.9 μg N m -3, respectively, in the CF period. The composition ratios of NH 3 to the sum of NH 3 and pNH 4 (1.5 m height) were 72% and 49% in the CCM and CF periods, respectively. The NH 3 volatilization loss from the compost was 0.8% of the applied T-N (or 9.3% of the applied NH 4-N) and that from the chemical fertilizer was near zero. Excluding the period immediately after the compost application, the upland field acted as a net sink for NH 3 and pNH 4.

  3. Understanding the conformational impact of chemical modifications on monoclonal antibodies with diverse sequence variation using hydrogen/deuterium exchange mass spectrometry and structural modeling.

    Science.gov (United States)

    Zhang, Aming; Hu, Ping; MacGregor, Paul; Xue, Yu; Fan, Haihong; Suchecki, Peter; Olszewski, Leonard; Liu, Aston

    2014-04-01

    Chemical modifications can potentially induce conformational changes near the modification site and thereby impact the safety and efficacy of protein therapeutics. Hydrogen/deuterium exchange mass spectrometry (HDX-MS) has emerged as a powerful analytical technique with high spatial resolution and sensitivity in detecting such local conformational changes. In this study, we utilized HDX-MS combined with structural modeling to examine the conformational impact on monoclonal antibodies (mAbs) caused by common chemical modifications including methionine (Met) oxidation, aspartic acid (Asp) isomerization, and asparagine (Asn) deamidation. Four mAbs with diverse sequences and glycosylation states were selected. The data suggested that the impact of Met oxidation was highly dependent on its location and glycosylation state. For mAbs with normal glycosylation in the Fc region, oxidation of the two conserved Met252 and Met428 (Kabat numbering) disrupted the interface interactions between the CH2 and CH3 domains, thus leading to a significant decrease in CH2 domain thermal stability as well as a slight increase in aggregation propensity. In contrast, Met oxidation in the variable region and CH3 domain had no detectable impact on mAb conformation. For aglycosylated mAb, Met oxidation could cause a more global conformational change to the whole CH2 domain, coincident with the larger decrease in thermal stability and significant increase in aggregation rate. Unlike Met oxidation, Asn deamidation and Asp isomerization mostly had very limited effects on mAb conformation, with the exception of succiminide intermediate formation which induced a measurable local conformational change to be more solvent protected. Structural modeling suggested that the succinimide intermediate was stabilized by adjacent aromatic amino acids through ring-ring stacking interactions. PMID:24597564

  4. Vertical exchange and chemical conversion of trace elements over topographically complex terrain; Vertikaler Austausch und chemische Umwandlung von Spurenstoffen ueber topographisch gegliedertem Gelaende

    Energy Technology Data Exchange (ETDEWEB)

    Kuntze, K.

    2001-10-01

    The influence of topography on the vertical exchange of trace elements was investigated with the aid of a numeric simulation model. It is a couopled 3D model consisting of the mesoscale model KAMM and the dispersion model DRAIS, extended by the gaseous phase mechanism of the RADM model. This way, both meteorological and chemical processes can be analyzed in a preselected time and spatial resolution. The simulations were validated by a comparison with measurements made during the TRACT campaign. Satisfactory agreement between the two was established. [German] In der vorliegenden Arbeit wurde der Einfluss der Topographie auf den vertikalen Austausch von Spurenstoffen mit Hilfe eines numerischen Simulationsmodells untersucht. Bei dem Simulationsmodell handelt es sich um ein dreidimensionales gekoppeltes Modell, welches aus dem mesoskaligen Modell KAMM und dem um den Gasphasenmechanismus des RADM-Modells erweiterten Ausbreitungsmodell DRAIS besteht. Mit diesem Modellsystem war es moeglich, sowohl meterologische als auch chemische Prozesse in einer vorher gewaehlten zeitlichen und raeumlichen Aufloesung zu betrachten. Um die Qualitaet der Simulation und damit deren Verwendbarkeit fuer die Untersuchungen festzustellen, wurde ein Vergleich mit Messungen durchgefuehrt. Dazu wurden berechnete meterologische und chemische Groessen mit den waehrend der Feldmesskampagne TRACT gemessenen Groessen verglichen. Der Vergleich der simulierten Groessen sowohl mit Radiosondenaufstiegen als auch mit Zeitreihen und Flugzeugmessungen lieferte eine gute Uebereinstimmung. (orig.)

  5. Characterization of protein/ligand interactions by {sup 1}H/{sup 3}H exchange: application to the hAsf{sup 1}/ histone H{sup 3} complex; Caracterisation des interactions proteine / ligand par echange {sup 1}H/{sup 3}H: application au complexe entre la proteine hAsf{sup 1} et l'histone H{sup 3}

    Energy Technology Data Exchange (ETDEWEB)

    Mousseau, G

    2007-05-15

    In the first chapter will be exposed the main current methods of identification to high debit of the interactions protein-protein. Then the methods allowing to characterize the surfaces of interaction or to determine the structures of the complexes will be listed by discussing the main advantages and the inconveniences. Our approach of characterization of the zones of interaction protein-protein is a method of 'foot-printing' 1, based on the identification and radicals' quantification formed on the residues of proteins accessible to the water. The second chapter will so discuss the development of this method of radical identification using the atom of tritium as radioactive label. Our approach will finally be validated in the third chapter by applying it to the characterization of amino acids involved in the interaction enter the human protein anti silencing factor 1 (hAsf11-156) and a fragment of the histone H{sup 3}. (N.C.)

  6. Chemical Exchange Saturation Transfer MR Imaging Is Superior to Diffusion Tensor Imaging in the Diagnosis and Severity Evaluation of Parkinson's Disease: a Study on Substantia Nigra and Striatum

    Directory of Open Access Journals (Sweden)

    Chunmei eLi

    2015-10-01

    Full Text Available Parkinson’s disease (PD is a neurodegenerative disorder characterized by nigrostriatal cell loss. To date the diagnosis of PD is still based primarily on the clinical manifestations which may be typical and obvious only in advanced-stage PD. Thus, it is crucial to find a reliable marker for the diagnosis of PD. We conducted this study to assess the diagnostic efficiency of chemical-exchange-saturation-transfer (CEST imaging and diffusion-tensor imaging (DTI in PD at 3 Tesla by evaluating changes on substantia nigra and striatum. Twenty-three PD patients and twenty-three age-matched normal controls were recruited. All patients and controls were imaged on a 3 Tesla MR system, using an 8-channel head coil. CEST imaging was acquired in two transverse slices of the head, including substantia nigra and striatum. The magnetization-transfer-ratio asymmetry at 3.5 ppm, MTRasym(3.5ppm, and the total CEST signal intensity between 0 and 4 ppm were calculated. Multi-slice DTI was acquired for all the patients and normal controls. Quantitative analysis was performed on the substantia nigra, globus pallidus, putamen and caudate. The MTRasym(3.5ppm value, the total CEST signal intensity and fractional anisotropy (FA value of the substantia nigra were all significantly lower in PD patients than in normal controls (P = 0.003, P = 0.004 and P < 0.001, respectively. The MTRasym(3.5ppm values of the putamen and the caudate were significantly higher in PD patients than in normal controls (P = 0.010 and P = 0.009, respectively. There were no significant differences for the mean diffusivity (MD in these four regions between PD patients and normal controls. In conclusion, CEST MR imaging provided multiple CEST image contrasts in the substantia nigra and the striatum in PD and may be superior to DTI in the diagnosis of PD.

  7. Microfluidic chemical reaction circuits

    Science.gov (United States)

    Lee, Chung-cheng; Sui, Guodong; Elizarov, Arkadij; Kolb, Hartmuth C.; Huang, Jiang; Heath, James R.; Phelps, Michael E.; Quake, Stephen R.; Tseng, Hsian-rong; Wyatt, Paul; Daridon, Antoine

    2012-06-26

    New microfluidic devices, useful for carrying out chemical reactions, are provided. The devices are adapted for on-chip solvent exchange, chemical processes requiring multiple chemical reactions, and rapid concentration of reagents.

  8. Chemical Equilibrium And Transport (CET)

    Science.gov (United States)

    Mcbride, B. J.

    1991-01-01

    Powerful, machine-independent program calculates theoretical thermodynamic properties of chemical systems. Aids in design of compressors, turbines, engines, heat exchangers, and chemical processing equipment.

  9. Tunneling chemical exchange reaction $\\textrm{D}+\\textrm{HD}\\rightarrow\\textrm{D}_{2}+\\textrm{H}$ in solid HD at temperatures below 1$\\,$K

    CERN Document Server

    Sheludiakov, S; Järvinen, J; Zvezdov, D; Lehtonen, L; Vainio, O; Vasiliev, S; Khmelenko, V V; Lee, D M

    2015-01-01

    We report on a study of the exchange tunneling reaction D+HD$\\rightarrow$D$_{2}$+H in solid HD at temperatures between 130~mK and 1.5~K by electron spin resonance. The reaction proceeds at almost the same rate ($\\sim3\\times10^{-27}$cm$^{3}$s$^{-1}$) within this temperature range. This observation differs strongly with the recombination rate of H atoms in solid H$_{2}$ which was found substantially reduced upon lowering temperature below 1$\\,$K. These results suggest that the tunneling exchange reaction $\\textrm{H}+\\textrm{H}_{2}\\rightarrow\\textrm{H}_{2}+\\textrm{H}$ can take place in solid H$_{2}$ even though recombination is suppressed at ultra low temperatures in pure hydrogen.

  10. Development of novel strategy for the synthesis of organometallic compounds usable as protein ligands: application to the human cyclophilin hCyp-18

    International Nuclear Information System (INIS)

    This thesis describes a new strategy for the development of bioactive organometallic compounds, basing on the combinatorial assembly of sub-chemical libraries (A and B) independent but complementary and able to coordinate a metallic heart M to form A-M-B complex potential ligands of biomolecules. The coordination of metals, well adapted to the production of molecular variety is usually used in medicinal chemistry, in diagnostic and therapeutic nuclear medicine. Among the useful elements, the rhenium and the technetium are metals of choice for the development of the assembly strategy because of their chemical and radiochemical properties and of the structure analogy of their complexes. This strategy was validated in vitro. The protein chosen for this purpose was the cyclophilin hCyp-18. (N.C.)

  11. The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.

    Science.gov (United States)

    Pecina, Adam; Meier, René; Fanfrlík, Jindřich; Lepšík, Martin; Řezáč, Jan; Hobza, Pavel; Baldauf, Carsten

    2016-02-25

    Current virtual screening tools are fast, but reliable scoring is elusive. Here, we present the 'SQM/COSMO filter', a novel scoring function featuring a quantitative semiempirical quantum mechanical (SQM) description of all types of noncovalent interactions coupled with implicit COSMO solvation. We show unequivocally that it outperforms eight widely used scoring functions. The accuracy and chemical generality of the SQM/COSMO filter make it a perfect tool for late stages of virtual screening. PMID:26821703

  12. Heat exchanger

    Energy Technology Data Exchange (ETDEWEB)

    Craig, L.B.; Farma, A.J.

    1987-01-06

    This invention concerns a heat exchanger as used in a space heater, of the type in which hot exhaust gases transfer heat to water or the like flowing through a helical heat exchange coil. A significant improvement to the efficiency of the heat exchange occurring between the air and water is achieved by using a conduit for the water having external helical fluting such that the hot gases circulate along two paths, rather than only one. A preferred embodiment of such a heat exchanger includes a porous combustion element for producing radiant heat from a combustible gas, surrounded by a helical coil for effectively transferring the heat in the exhaust gas, flowing radially from the combustion element, to the water flowing through the coil. 4 figs.

  13. Ion exchange technology assessment report

    International Nuclear Information System (INIS)

    In the execution of its charter, the SRS Ion Exchange Technology Assessment Team has determined that ion exchange (IX) technology has evolved to the point where it should now be considered as a viable alternative to the SRS reference ITP/LW/PH process. The ion exchange media available today offer the ability to design ion exchange processing systems tailored to the unique physical and chemical properties of SRS soluble HLW's. The technical assessment of IX technology and its applicability to the processing of SRS soluble HLW has demonstrated that IX is unquestionably a viable technology. A task team was chartered to evaluate the technology of ion exchange and its potential for replacing the present In-Tank Precipitation and proposed Late Wash processes to remove Cs, Sr, and Pu from soluble salt solutions at the Savannah River Site. This report documents the ion exchange technology assessment and conclusions of the task team

  14. Test procedure for cation exchange chromatography

    International Nuclear Information System (INIS)

    The purpose of this test plan is to demonstrate the synthesis of inorganic antimonate ion exchangers and compare their performance against the standard organic cation exchangers. Of particular interest is the degradation rate of both inorganic and organic cation exchangers. This degradation rate will be tracked by determining the ion exchange capacity and thermal stability as a function of time, radiation dose, and chemical reaction

  15. Chemical studies on polyaniline titanotungstate as a new composite cation exchanger and its analytical applications for removal of cesium from aqueous solutions

    International Nuclear Information System (INIS)

    Polyaniline titanotungstate has been synthesized by incorporation of organic polymer polyaniline into the inorganic precipitate of titanotungstate. This material was characterized using IR, X-Ray, SEM and DTA-TGA analysis. The influences of initial concentration of metal ions, particle size and temperature have been reported. The material stability was investigated in water, acids, alkaline solutions, and at high temperature up to 850 degree C. Ion-exchange capacity and distribution coefficients (Kd) for ten metal ions have been determined. It was found that the polyaniline titanotungstate has high affinity and high selectivity for Cs+. The material has high separation for Cs+ ion from other metal ions. The comparison of composite (PATiW) and inorganic material (TiW) was studied and indicated that the composite material is better than the inorganic one in selectivity of Cs+. Thermodynamic parameter of Cs+ exchange process, such as changes in Gibbs free energy (δGo), enthalpy (δHo), and entropy (δSo) have been calculated. It was found that numerical value of δG decrease with an increase in temperature,indicating that the sorption reaction of adsorbent was spontaneous and more favorable at higher temperature. The positive value of δHo corresponds to the endothermic nature of sorption processes and suggested that chemisorptions were the predominant mechanism. A comparison of kinetic models applied to the sorption rate data of Cs+ was evaluated for the pseudo first-order, pseudo second-order, homogeneous particle diffusion, shell model and intraparticle diffusion models. The results showed that Cs+ is sorption onto PATiW and TiW with particle diffusion mechanism. Self diffusion coefficient (Di), Activation energy (Ea) and entropy (δS*) of activation were also computed from thelinearized form of Arrhenius equation. Column studies in acid and alkaline solutions were studied. A kinetic study for removal cesium from milk was investigated.

  16. Heat exchanger

    International Nuclear Information System (INIS)

    A heat exchanger having primary and secondary conduits in heat-exchanging relationship is described comprising: at least one serpentine tube having parallel sections connected by reverse bends, the serpentine tube constituting one of the conduits; a group of open-ended tubes disposed adjacent to the parallel sections, the open-ended tubes constituting the other of the conduits, and forming a continuous mass of contacting tubes extending between and surrounding the serpentine tube sections; and means securing the mass of tubes together to form a predetermined cross-section of the entirety of the mass of open-ended tubes and tube sections

  17. TECHNOLOGY OF COMBINING ION EXCHANGE AND INHIBITORY SCALE CHEMICALS FOR CIRCULATORY COOLING WATER TREATMENT%离子交换与阻垢剂联合处理循环冷却水技术

    Institute of Scientific and Technical Information of China (English)

    李蘅珊; 李培元

    2001-01-01

    为了节约水资源,减少补给水量,我国北部干旱缺水地区电厂循环冷却水的浓缩倍率应达4倍以上,本文提出的弱酸离子交换与阻垢剂联合处理循环冷却水的方法可满足这一需要。%In order to save water resources and reduce water supplement,condensation multiple of circulatory cooling water in power plant in the north of China must reach more than 4 times. In this article, technology of combine ion exchange and inhibitory scale chemicals for circulatory cooling water treatment, which is a new method, can satisfied the demand.

  18. Exchange Options

    NARCIS (Netherlands)

    Jamshidian, Farshid

    2007-01-01

    The contract is described and market examples given. Essential theoretical developments are introduced and cited chronologically. The principles and techniques of hedging and unique pricing are illustrated for the two simplest nontrivial examples: the classical Black-Scholes/Merton/Margrabe exchange

  19. International Exchanges

    Institute of Scientific and Technical Information of China (English)

    2014-01-01

    <正>On April 1st,2014,CPAPD Deputy Secretary General Ms.Chen Huaifan met with Mr.Djudjuk Juyoto Suntani,President of the World Peace Committee,Indonesia,who headed the delegation,in the CPAPD office.The two sides exchanged views on issues of common concern including cooperation between the two organizations and the inheritance of Chinese culture.

  20. Next Generation Microchannel Heat Exchangers

    CERN Document Server

    Ohadi, Michael; Dessiatoun, Serguei; Cetegen, Edvin

    2013-01-01

    In Next Generation Microchannel Heat Exchangers, the authors’ focus on the new generation highly efficient heat exchangers and presentation of novel data and technical expertise not available in the open literature.  Next generation micro channels offer record high heat transfer coefficients with pressure drops much less than conventional micro channel heat exchangers. These inherent features promise fast penetration into many mew markets, including high heat flux cooling of electronics, waste heat recovery and energy efficiency enhancement applications, alternative energy systems, as well as applications in mass exchangers and chemical reactor systems. The combination of up to the minute research findings and technical know-how make this book very timely as the search for high performance heat and mass exchangers that can cut costs in materials consumption intensifies.

  1. Physico-Chemical Study of the Separation of Calcium Isotopes by Chemical Exchange Between Amalgam and Salt Solutions; Etude physico-chimique de la separation des isotopes du calcium par echange chimique entre amalgame et solution saline

    Energy Technology Data Exchange (ETDEWEB)

    Duie, P.; Dirian, G. [Commissariat a l' Energie Atomique. Centre d' Etudes Nucleaires de Saclay, 91 - Gif-sur-Yvette (France)

    1962-07-01

    In a preliminary study of the isotopic exchange between Ca amalgam and aqueous or organic solutions of Ca salts, the main parameters governing the feasibility of a separation process based on these systems such as separation factor, exchange kinetics, rate of decomposition of the amalgam were investigated. The separation factor between {sup 40}Ca and {sup 46}Ca was found to be of the order of 1.02. The rate of the exchange reaction is rather low for aqueous solutions, extremely low for organic solutions. The amalgam seems not to be attacked by dimethyl-formamide solutions; but it is rapidly decomposed by aqueous solutions of Ca halides. This decomposition is slow in the case of aqueous solutions of calcium formate and still slower for Ca(OH){sub 2}; however, except in particular conditions, the observed rate is often much higher, owing to interfering reactions between amalgam and water vapor contained in H{sub 2} bubbles. (authors) [French] On a fait une etude preliminaire, pour des systemes amalgame de calcium - solution aqueuse ou organique de sels de calcium, des principaux parametres pouvant intervenir dans l'application d'un procede d'echange a l'enrichissement isotopique du calcium: facteur de separation, cinetique de l'echange, cinetique de la decomposition de l'amalgame. Les facteurs de separation {sup 40}Ca-{sup 46}Ca sont de l'ordre de 1,02. L'echange est assez lent pour les solutions aqueuses, extremement lent pour les solutions organiques. La decomposition de l'amalgame est pratiquement inexistante avec les solutions dans le dimethyl- formamide, appreciable pour les solutions alcooliques, rapide pour les solutions aqueuses d'halogenures; elle est normalement lente pour les solutions aqueuses de formiate et surtout de chaux, mais la decomposition est en general acceleree par une reaction parasite entre l'amalgame et l'eau a l'etat vapeur, reaction que l'on n'evite dans des

  2. Ion exchange equilibrium constants

    CERN Document Server

    Marcus, Y

    2013-01-01

    Ion Exchange Equilibrium Constants focuses on the test-compilation of equilibrium constants for ion exchange reactions. The book first underscores the scope of the compilation, equilibrium constants, symbols used, and arrangement of the table. The manuscript then presents the table of equilibrium constants, including polystyrene sulfonate cation exchanger, polyacrylate cation exchanger, polymethacrylate cation exchanger, polysterene phosphate cation exchanger, and zirconium phosphate cation exchanger. The text highlights zirconium oxide anion exchanger, zeolite type 13Y cation exchanger, and

  3. Development of carbon nanotubes based gas diffusion layers by in situ chemical vapor deposition process for proton exchange membrane fuel cells

    Science.gov (United States)

    Kannan, A. M.; Kanagala, P.; Veedu, V.

    A proprietary in situ chemical vapor deposition (CVD) process was developed for gas diffusion layer (GDL) by growing a micro-porous layer on the macro-porous, non-woven fibrous carbon paper. The characteristics of the GDL samples such as, surface morphology, wetting characteristics, and cross-section were characterized using electron microscopes, goniometer and focused ion beam, respectively. Fuel cell performance of the GDLs was evaluated using single cell with hydrogen/oxygen as well as hydrogen/air at ambient pressure, at elevated temperature and various RH conditions using Nafion-212 as an electrolyte. The GDLs with in situ growth of micro-porous layers containing carbon nanotubes (CNTs) without any hydrophobic agent showed significant improvement in mechanical robustness as well as fuel cell performance at elevated temperature at lower RH conditions. The micro-porous layer of the GDLs as seen under scanning electron microscope showed excellent surface morphology with surface homogeneity through reinforcement by the multi-walled CNTs.

  4. Observing and preventing rubidium runaway in a direct-infusion xenon-spin hyperpolarizer optimized for high-resolution hyper-CEST (chemical exchange saturation transfer using hyperpolarized nuclei) NMR

    International Nuclear Information System (INIS)

    Xenon is well known to undergo host-guest interactions with proteins and synthetic molecules. As xenon can also be hyperpolarized by spin exchange optical pumping, allowing the investigation of highly dilute systems, it makes an ideal nuclear magnetic resonance probe for such host molecules. The utility of xenon as a probe can be further improved using Chemical Exchange Saturation Transfer using hyperpolarized nuclei (Hyper-CEST), but for highly accurate experiments requires a polarizer and xenon infusion system optimized for such measurements. We present the design of a hyperpolarizer and xenon infusion system specifically designed to meet the requirements of Hyper-CEST measurements. One key element of this design is preventing rubidium runaway, a chain reaction induced by laser heating that prevents efficient utilization of high photon densities. Using thermocouples positioned along the pumping cell we identify the sources of heating and conditions for rubidium runaway to occur. We then demonstrate the effectiveness of actively cooling the optical cell to prevent rubidium runaway in a compact setup. This results in a 2–3-fold higher polarization than without cooling, allowing us to achieve a polarization of 25% at continuous flow rates of 9 ml/min of 129Xe. The simplicity of this design also allows it to be retrofitted to many existing polarizers. Combined with a direction infusion system that reduces shot-to-shot noise down to 0.56% we have captured Hyper-CEST spectra in unprecedented detail, allowing us to completely resolve peaks separated by just 1.62 ppm. Due to its high polarization and excellent stability, our design allows the comparison of underlying theories of host-guest systems with experiment at low concentrations, something extremely difficult with previous polarizers

  5. Fault-Tolerant Heat Exchanger

    Science.gov (United States)

    Izenson, Michael G.; Crowley, Christopher J.

    2005-01-01

    A compact, lightweight heat exchanger has been designed to be fault-tolerant in the sense that a single-point leak would not cause mixing of heat-transfer fluids. This particular heat exchanger is intended to be part of the temperature-regulation system for habitable modules of the International Space Station and to function with water and ammonia as the heat-transfer fluids. The basic fault-tolerant design is adaptable to other heat-transfer fluids and heat exchangers for applications in which mixing of heat-transfer fluids would pose toxic, explosive, or other hazards: Examples could include fuel/air heat exchangers for thermal management on aircraft, process heat exchangers in the cryogenic industry, and heat exchangers used in chemical processing. The reason this heat exchanger can tolerate a single-point leak is that the heat-transfer fluids are everywhere separated by a vented volume and at least two seals. The combination of fault tolerance, compactness, and light weight is implemented in a unique heat-exchanger core configuration: Each fluid passage is entirely surrounded by a vented region bridged by solid structures through which heat is conducted between the fluids. Precise, proprietary fabrication techniques make it possible to manufacture the vented regions and heat-conducting structures with very small dimensions to obtain a very large coefficient of heat transfer between the two fluids. A large heat-transfer coefficient favors compact design by making it possible to use a relatively small core for a given heat-transfer rate. Calculations and experiments have shown that in most respects, the fault-tolerant heat exchanger can be expected to equal or exceed the performance of the non-fault-tolerant heat exchanger that it is intended to supplant (see table). The only significant disadvantages are a slight weight penalty and a small decrease in the mass-specific heat transfer.

  6. Hydrogen deuterium exchange mass spectrometry in biopharmaceutical discovery and development - A review.

    Science.gov (United States)

    Deng, Bin; Lento, Cristina; Wilson, Derek J

    2016-10-12

    Protein therapeutics have emerged as a major class of biopharmaceuticals over the past several decades, a trend that has motivated the advancement of bioanalytical technologies for protein therapeutic characterization. Hydrogen deuterium exchange mass spectrometry (HDX-MS) is a powerful and sensitive technique that can probe the higher order structure of proteins and has been used in the assessment and development of monoclonal antibodies (mAbs), antibody-drug conjugates (ADCs) and biosimilar antibodies. It has also been used to quantify protein-ligand, protein-receptor and other protein-protein interactions involved in signaling pathways. In manufacturing and development, HDX-MS can validate storage formulations and manufacturing processes for various biotherapeutics. Currently, HDX-MS is being refined to provide additional coverage, sensitivity and structural specificity and implemented on the millisecond timescale to reveal residual structure and dynamics in disordered domains and intrinsically disordered proteins. PMID:27662755

  7. Computing Equilibrium Chemical Compositions

    Science.gov (United States)

    Mcbride, Bonnie J.; Gordon, Sanford

    1995-01-01

    Chemical Equilibrium With Transport Properties, 1993 (CET93) computer program provides data on chemical-equilibrium compositions. Aids calculation of thermodynamic properties of chemical systems. Information essential in design and analysis of such equipment as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical-processing equipment. CET93/PC is version of CET93 specifically designed to run within 640K memory limit of MS-DOS operating system. CET93/PC written in FORTRAN.

  8. Segmented heat exchanger

    Science.gov (United States)

    Baldwin, Darryl Dean; Willi, Martin Leo; Fiveland, Scott Byron; Timmons, Kristine Ann

    2010-12-14

    A segmented heat exchanger system for transferring heat energy from an exhaust fluid to a working fluid. The heat exchanger system may include a first heat exchanger for receiving incoming working fluid and the exhaust fluid. The working fluid and exhaust fluid may travel through at least a portion of the first heat exchanger in a parallel flow configuration. In addition, the heat exchanger system may include a second heat exchanger for receiving working fluid from the first heat exchanger and exhaust fluid from a third heat exchanger. The working fluid and exhaust fluid may travel through at least a portion of the second heat exchanger in a counter flow configuration. Furthermore, the heat exchanger system may include a third heat exchanger for receiving working fluid from the second heat exchanger and exhaust fluid from the first heat exchanger. The working fluid and exhaust fluid may travel through at least a portion of the third heat exchanger in a parallel flow configuration.

  9. Dynamics of tundra ecosystems and their potential response to energy research development. Soil chemical aspects of plant nutrition in alpine tundra at Eagle Summit, Alaska. II. Exchange chemistry of mineral and organic soils from Eagle Summit, Alaska

    Energy Technology Data Exchange (ETDEWEB)

    Stuart, L.

    1983-02-15

    Some aspects of the nutrient status of an arctic organic soil and an arctic mineral soil are described and contrasted with emphasis on soil properties which may be important in the availability of nutrients to plants. Field conditions related to the exchange chemistry of calcium, magnesium, and potassium, pH dependency of cation exchange capacity, exchange isotherms, and soil buffering power for pH, calcium, magnesium and potassium are discussed.

  10. Totalization Data Exchange (TDEX)

    Data.gov (United States)

    Social Security Administration — The Totalization Data Exchange (TDEX) process is an exchange between SSA and its foreign country partners to identify deaths of beneficiaries residing abroad. The...

  11. Studies on Ion-Exchange Properties of Polyaniline Zr(IV Tungstoiodophosphate Nanocomposite Ion Exchanger

    Directory of Open Access Journals (Sweden)

    K. Jacinth Mispa

    2013-01-01

    Full Text Available Organic-inorganic hybrid materials prepared by sol-gel approach have attracted a great deal of attention in material science. Organic polymeric part of the composite provides mechanical and chemical stability whereas the inorganic part supports the ion-exchange behaviour and thermal stability and also increases the electrical conductivity. Such modified composite materials can be applied as an electrochemically switchable ion exchanger for water treatment, especially water softening. Polyaniline zirconium(IV tungstoiodophosphate nanocomposite ion exchanger is prepared by sol-gel method. Polyaniline zirconium(IV tungstoiodophosphate nanocomposite ion exchanger is synthesized and characterized by Fourier transform-infrared spectra, ultraviolet-visible spectra, X-ray diffraction, scanning electron microscopy, thermogravimetric analysis, ion exchange, conductivity, and antimicrobial studies. A mechanism for the formation of the polyaniline zirconium(IV tungstoiodophosphate nanocomposite ion exchanger was discussed. The route reported here may be used for the preparation of other nanocomposite ion exchangers.

  12. The Gravitational Heat Exchanger

    OpenAIRE

    De Aquino, Fran

    2015-01-01

    The heat exchangers are present in many sectors of the economy. They are widely used in Refrigerators, Air-conditioners, Engines, Refineries, etc. Here we show a heat exchanger that works based on the gravity control. This type of heat exchanger can be much more economic than the conventional heat exchangers.

  13. Exchange Reactions. Proceedings of the Symposium on Exchange Reactions

    International Nuclear Information System (INIS)

    The mechanisms and kinetics of chemical reactions are of great interest to chemists. The study of exchange reactions in particular helps to shed light on the dynamics of chemical change, providing an insight into the structures and the reactivities of the chemical species involved. The main theme of this meeting was the subject of oxidation-reduction reactions in which the net result is the transfer of one or more electrons between the different oxidation states of the same element. Other studies reported included the transfer of protons, atoms, complex ligands or organic radicals between molecules. Heterogeneous exchange, which is of importance in many cases of catalytic action, was also considered. For a long time isotopic tracers have formed the most convenient means of studying exchange reactions and today a considerable amount of work continues to be done with their aid. Consequently, several papers presented at this Symposium reported on work carried out by purely radiochemical tracer methods. In recognition, however, of the important role which nuclear magnetic resonance and electron spin resonance play in this field, in particular in the study of fast reactions, a number of reports on investigations in which these techniques had been used was included in the programme. By kind invitation of the United States Government the Symposium on Exchange Reactions was held from 31 May to 4 June at the Brookhaven National Laboratory, Upton, Long Island, N.Y., USA. It was attended by 46 participants from nine countries and one inter-governmental organization. The publication of these Proceedings makes the contents of the papers and the discussion available to a wider audience

  14. A generic implementation of replica exchange with solute tempering (REST2) algorithm in NAMD for complex biophysical simulations

    Science.gov (United States)

    Jo, Sunhwan; Jiang, Wei

    2015-12-01

    Replica Exchange with Solute Tempering (REST2) is a powerful sampling enhancement algorithm of molecular dynamics (MD) in that it needs significantly smaller number of replicas but achieves higher sampling efficiency relative to standard temperature exchange algorithm. In this paper, we extend the applicability of REST2 for quantitative biophysical simulations through a robust and generic implementation in greatly scalable MD software NAMD. The rescaling procedure of force field parameters controlling REST2 "hot region" is implemented into NAMD at the source code level. A user can conveniently select hot region through VMD and write the selection information into a PDB file. The rescaling keyword/parameter is written in NAMD Tcl script interface that enables an on-the-fly simulation parameter change. Our implementation of REST2 is within communication-enabled Tcl script built on top of Charm++, thus communication overhead of an exchange attempt is vanishingly small. Such a generic implementation facilitates seamless cooperation between REST2 and other modules of NAMD to provide enhanced sampling for complex biomolecular simulations. Three challenging applications including native REST2 simulation for peptide folding-unfolding transition, free energy perturbation/REST2 for absolute binding affinity of protein-ligand complex and umbrella sampling/REST2 Hamiltonian exchange for free energy landscape calculation were carried out on IBM Blue Gene/Q supercomputer to demonstrate efficacy of REST2 based on the present implementation.

  15. UtilityTelecom_EXCHANGE

    Data.gov (United States)

    Vermont Center for Geographic Information — The UtilityTelecom_EXCHANGE represents Vermont Telephone Exchange boundaries as defined by the VT Public Service Board. The original data was created by UVM in...

  16. Indiana Health Information Exchange

    Science.gov (United States)

    The Indiana Health Information Exchange is comprised of various Indiana health care institutions, established to help improve patient safety and is recognized as a best practice for health information exchange.

  17. Heat exchanger design

    OpenAIRE

    Loukota, Martin

    2014-01-01

    This bachelor thesis solves design of a heat exchanger for hot water boiler with gasification chamber for preheating the combustion air with the heat of the combustion products. Calculation values were experimentally measured. Thesis contains brief description of the shell and tube heat exchanger, stoichiometric combustion calculation, geometrical dimensions design of the heat exchanger, pressure loss and thermal performance calculation. It also includes drawings of the designed exchanger.

  18. 钼酸铵溶液化学沉淀法和离子交换法除钒研究%Removal of Vanadium from Ammonium Molybdate Solution by Chemical Precipitation and Ion Exchange

    Institute of Scientific and Technical Information of China (English)

    张报清; 雷霆; 方树铭; 王学文; 沈波涛; 姬成岗

    2012-01-01

    对采用化学沉淀法、运用A,B两种强碱性阴离子树脂交换法,从钼酸铵溶液中分离除钒的工艺条件进行了研究.研究结果表明:控制溶液pH值在8~9时,钒主要以VO3-状态存在,沉钒效率高,偏钒酸铵沉淀纯度也高,达98.5%以上.A树脂能够深度分离钼酸铵溶液中的钒,最佳工艺条件是:控制料液pH值在7.28左右和降低Cl-浓度.Cl-与A树脂有较强的亲和力,其浓度的增加会显著降低A树脂对钒的吸附容量.在溶液pH值为7.28,几乎不含Cl-的条件下,A树脂饱和吸钒容量达到了21.73 g·L-1,此工艺可控制钼酸铵溶液中钒浓度在0.02 g·L-1以下.A树脂最高解析回收率达到98.68%,确保了钼钒深度分离后钒的回收利用效果.B树脂能够有效回收A树脂解析液中的钒和钼,其吸钒容量达到26.22 g·L-,吸钼容量达到了71.06g·L-1.B树脂为A树脂的优化树脂,其饱和吸附容量大于A树脂的饱和吸附容量.%The process conditions of vanadium removal from ammonium molybdate solution by chemical precipitation and ion exchange using A and B two kinds of alkaline anion resins were studied. It was found that controlling the pH value between 8 and 9, vanadium existed mainly as VO3- , the efficiency of NH4VO3's precipitating was significant, and purity of NH4VO3 was high as above 98. 5%. Resin A could separate vanadium from ammonium molybdate greatly, the best technological conditions were pH value of about 7.28 and reducing the concentration of Cl-. Cl- had strong appetency with resin A, and the increase of Cl- concentration notably reduced adsorption capacity of resin A. Resin A's adsorption capacity of vanadium reached 21.73 g·L-1 under the conditions of 7.27 pH value and without Cl-. This technology could control the concentration of vanadium under 0.02 g·L-1 in ammonium molybdate solution. The highest stripping recovery rate of resin A was 98.68% , this ensured the good recovery result after the separation of

  19. Charge exchange system

    Science.gov (United States)

    Anderson, Oscar A.

    1978-01-01

    An improved charge exchange system for substantially reducing pumping requirements of excess gas in a controlled thermonuclear reactor high energy neutral beam injector. The charge exchange system utilizes a jet-type blanket which acts simultaneously as the charge exchange medium and as a shield for reflecting excess gas.

  20. Chemical and infrared spectral details of reactions involving stereospecific incorporation of oxygen-18 into substituted manganese and rhenium carbonyl derivatives via exchange reactions with H/sub 2//sup 18/O

    Energy Technology Data Exchange (ETDEWEB)

    Darensbourg, D.J.; Froelich, J.A.

    1977-08-31

    The reactions of substituted group 7B metal carbonyl cationic derivatives, (M(CO)/sub 5/L)/sup +/ (M = Mn, Re and L = phosphine, C/sub 5/H/sub 5/N, CH/sub 3/CN) and (Mn(CO)/sub 4/(diphos))/sup +/, with labeled water are described. The carbonyl ligands in these derivatives are found to undergo facile oxygen-exchange reactions with H/sub 2//sup 18/O, presumably through hydroxycarbonyl intermediates, to afford C/sup 18/O enriched species. In all cases investigated, the carbonyl sites with the higher CO stretching force constant (implying more positive character at carbon as well as a more stable LUMO) were found to be more susceptible to oxygen exchange, thus leading to stereospecifically labeled species. In addition, the reactivity of the substrate toward oxygen exchange with water was found to decrease in the order (M(CO)/sub 6/)/sup +/ > (M(CO)/sub 5/L)/sup +/ >> (M(CO)/sub 4/(L - L))/sup +/. The preparation of cis-(Mn(CO)/sub 4/(/sup 13/CO)L)/sup +/ (L = PMe/sub 2/Ph, PPh/sub 3/, and AsPh/sub 3/) species is reported along with oxygen-18 exchange reactions of these derivatives to yield mixed labeled (/sup 13/C/sup 18/O) metal carbonyls. The incorporation of oxygen-18 into metal carbonyl cations was found to be greatly accelerated by the addition of small quantities of triethylamine.

  1. Synthesis, characterization and ion exchange properties of zirconium(IV) tungstoiodophosphate, a new cation exchanger

    Indian Academy of Sciences (India)

    Weqar Ahmad Siddiqui; Shakeel Ahmad Khan

    2007-02-01

    Zirconium(IV) tungstoiodophosphate has been synthesized under a variety of conditions. The most chemically and thermally stable sample is prepared by adding a mixture of aqueous solutions of 0.5 mol L-1 sodium tungstate, potassium iodate and 1 mol L-1 orthophosphoric acid to aqueous solution of 0.1 mol L-1 zirconium(IV) oxychloride. Its ion exchange capacity for Na+ and K+ was found to be 2.20 and 2.35 meq g-1 dry exchanger, respectively. The material has been characterized on the basis of chemical composition, pH titration, Fourier transform infrared spectroscopy (FTIR) and thermogravimetric analysis. The effect on the exchange capacity of drying the exchanger at different temperatures has been studied. The analytical importance of the material has been established by quantitative separation of Pb2+ from other metal ions.

  2. Xenon NMR studies of dynamics and exchange in zeolites

    Energy Technology Data Exchange (ETDEWEB)

    Moudrakovski, I.L.; Ratcliffe, C.I.; Ripmeester, J.A. [Steacie Institute for Molecular Sciences, Ottawa, Ontario (Canada)

    1996-10-01

    We have found, despite earlier reports to the contrary, that for many microporous solids with one-dimensional channels (ZSM-12, ALPO-5, VPI-5, SSZ-24) the chemical shift has an anisotropic component. For ALPO-11, a detailed model has been developed which accounts for the loading-dependent chemical shift in terms of intraparticle exchange of statistical distributions of xenon atoms with 0, 1 or 2 nearest neighbors. A similar model can be applied to ZSM-12 up to moderate loadings. At higher loading levels 2D exchange methods show that interparticle exchange occurs as well. The same approach was used to study interparticle exchange in X and Y zeolite mixtures, exchange amongst zeolite clusters of up to 8 xenon atoms in the supercages of AgA zeolite, and main channel - side pocket exchange in mordenite. The parameters derived are directly relevant to the understanding of sorption and diffusion processes in zeolites.

  3. Modeling of Crystalline Silicotitanate Ion Exchange Columns

    International Nuclear Information System (INIS)

    Non-elutable ion exchange is being considered as a potential replacement for the In-Tank Precipitation process for removing cesium from Savannah River Site (SRS) radioactive waste. Crystalline silicotitanate (CST) particles are the reference ion exchange medium for the process. A major factor in the construction cost of this process is the size of the ion exchange column required to meet product specifications for decontaminated waste. To validate SRS column sizing calculations, SRS subcontracted two reknowned experts in this field to perform similar calculations: Professor R. G. Anthony, Department of Chemical Engineering, Texas A ampersand 038;M University, and Professor S. W. Wang, Department of Chemical Engineering, Purdue University. The appendices of this document contain reports from the two subcontractors. Definition of the design problem came through several meetings and conference calls between the participants and SRS personnel over the past few months. This document summarizes the problem definition and results from the two reports

  4. A rapid identification of hit molecules for target proteins via physico-chemical descriptors.

    Science.gov (United States)

    Mukherjee, Goutam; Jayaram, B

    2013-06-21

    We report here a novel computationally fast protocol (RASPD) for identifying good candidates for any target protein from any molecule/million molecule database. A QSAR-type equation sets up the extent of complementarity of the physico-chemical properties of the target protein and the candidate molecule and an estimate of the binding energy is generated. A correlation coefficient of 0.84 and an average error ±1.45 kcal mol(-1) are obtained for the calculated protein-ligand binding energies against experiment for more than 380 protein-ligand complexes. RASPD is seen to perform better than other popular scoring functions in predicting binding energies. The most interesting feature of this methodology is that it takes only a fraction of a second for calculating the binding energy of any ligand without docking in the active site of the target protein as opposed to several minutes for regular docking and scoring methods, while the accuracy in sorting good candidates remains comparable to that of conventional techniques. An entire million compound library, a (~10(5) compound) natural product library and a (~10(5) compound) NCI database can be scanned against a specified target protein within a few minutes for identifying hit molecules. The RASPD methodology is freely accessible at . PMID:23646352

  5. Inorganic anion exchangers for the treatment of radioactive wastes

    International Nuclear Information System (INIS)

    Inorganic anion exchangers are evaluated for Tc, I and S isotope removal from aqueous nuclear waste streams. Chemical, thermal, and radiation stabilities were examined. Selected exchangers were examined in detail for their selectivities, kinetics and mechanism of the sorption process (especially in NO3-, OH- and BO3- environments). Cement encapsulation and leaching experiments were made on the exchangers showing most promise for 'radwaste' treatment. (author)

  6. Adaptively Compressed Exchange Operator

    CERN Document Server

    Lin, Lin

    2016-01-01

    The Fock exchange operator plays a central role in modern quantum chemistry. The large computational cost associated with the Fock exchange operator hinders Hartree-Fock calculations and Kohn-Sham density functional theory calculations with hybrid exchange-correlation functionals, even for systems consisting of hundreds of atoms. We develop the adaptively compressed exchange operator (ACE) formulation, which greatly reduces the computational cost associated with the Fock exchange operator without loss of accuracy. The ACE formulation does not depend on the size of the band gap, and thus can be applied to insulating, semiconducting as well as metallic systems. In an iterative framework for solving Hartree-Fock-like systems, the ACE formulation only requires moderate modification of the code, and can be potentially beneficial for all electronic structure software packages involving exchange calculations. Numerical results indicate that the ACE formulation can become advantageous even for small systems with tens...

  7. Exchange Rate Economics

    OpenAIRE

    John Williamson

    2008-01-01

    The paper summarizes the current theory of how a floating exchange rate is determined, dividing the subject into what determines the steady state and what determines the transition to steady state. The inadequacies of this model are examined, and an alternative “behavioral” model, which recognizes that the foreign exchange market is populated by both fundamentalists and chartists is presented. It is argued that the main importance of understanding the foreign exchange market for development s...

  8. Microsoft Exchange 2013 cookbook

    CERN Document Server

    Van Horenbeeck, Michael

    2013-01-01

    This book is a practical, hands-on guide that provides the reader with a number of clear, step-by-step exercises.""Microsoft Exchange 2013 Cookbook"" is targeted at network administrators who deal with the Exchange server in their day-to-day jobs. It assumes you have some practical experience with previous versions of Exchange (although this is not a requirement), without being a subject matter expert.

  9. Nonsurvivable momentum exchange system

    Science.gov (United States)

    Roder, Russell (Inventor); Ahronovich, Eliezer (Inventor); Davis, III, Milton C. (Inventor)

    2007-01-01

    A demiseable momentum exchange system includes a base and a flywheel rotatably supported on the base. The flywheel includes a web portion defining a plurality of web openings and a rim portion. The momentum exchange system further includes a motor for driving the flywheel and a cover for engaging the base to substantially enclose the flywheel. The system may also include components having a melting temperature below 1500 degrees Celsius. The momentum exchange system is configured to demise on reentry.

  10. Usable optimistic fair exchange

    OpenAIRE

    Küpçü, Alptekin; Lysyanskaya, A.

    2012-01-01

    Fairly exchanging digital content is an everyday problem. It has been shown that fair exchange cannot be achieved without a trusted third party (called the Arbiter). Yet, even with a trusted party, it is still non-trivial to come up with an efficient solution, especially one that can be used in a p2p file sharing system with a high volume of data exchanged. We provide an efficient optimistic fair exchange mechanism for bartering digital files, where receiving a payment in return for a file (b...

  11. Microplate Heat Exchanger Project

    Data.gov (United States)

    National Aeronautics and Space Administration — We propose a microplate heat exchanger for cryogenic cooling systems used for continuous flow distributed cooling systems, large focal plane arrays, multiple...

  12. Aberration Corrected Emittance Exchange

    CERN Document Server

    Nanni, Emilio A

    2015-01-01

    Full exploitation of emittance exchange (EEX) requires aberration-free performance of a complex imaging system including active radio-frequency (RF) elements which can add temporal distortions. We investigate the performance of an EEX line where the exchange occurs between two dimensions with normalized emittances which differ by orders of magnitude. The transverse emittance is exchanged into the longitudinal dimension using a double dog-leg emittance exchange setup with a 5 cell RF deflector cavity. Aberration correction is performed on the four most dominant aberrations. These include temporal aberrations that are corrected with higher order magnetic optical elements located where longitudinal and transverse emittance are coupled. We demonstrate aberration-free performance of emittances differing by 4 orders of magnitude, i.e. an initial transverse emittance of $\\epsilon_x=1$ pm-rad is exchanged with a longitudinal emittance of $\\epsilon_z=10$ nm-rad.

  13. Thermal stability of ion-exchange resins

    International Nuclear Information System (INIS)

    The action of heat, radiation and oxidants on carbonchain polymers, such as ion-exchange resins, often cause irreversible chemical changes in macro molecules. These changes can be e g the rupture of the carbon-carbon single or double bond, and/or the degradation of the macro molecule. Ion-exchange materials also contain the far less stable bonds between functional groups and the polymer matrix. For this reason the thermal stability of ion-exchange mat- erials is mainly based on the behaviour of the functional groups, which are responsible for the ion-exchange. The solidification of the ion-exchange resin waste usually involves elevated tempera- tures. Bituminization is carried out at 130-160 degrees C. Cementa- tion is carried out at room temperature. However, cementation can generate temperatures of up to 100-120 degrees C in the solidifica- tion product during the curing period. In this study the swelling/ shrinking properties of different ion-exchange materials have been studied in air and water as a function of the drying time and temp- erature. The air dried resins were used as the reference material. The effect of sodium sulphate as a possible additive to reduce swelling was studied, The experiments which were performed and re- sults observed are discussed in detail in the Appendices. (Authors)

  14. Chemical Emergencies

    Science.gov (United States)

    When a hazardous chemical has been released, it may harm people's health. Chemical releases can be unintentional, as in the case of an ... the case of a terrorist attack with a chemical weapon. Some hazardous chemicals have been developed by ...

  15. Anion exchange membrane

    Science.gov (United States)

    Verkade, John G; Wadhwa, Kuldeep; Kong, Xueqian; Schmidt-Rohr, Klaus

    2013-05-07

    An anion exchange membrane and fuel cell incorporating the anion exchange membrane are detailed in which proazaphosphatrane and azaphosphatrane cations are covalently bonded to a sulfonated fluoropolymer support along with anionic counterions. A positive charge is dispersed in the aforementioned cations which are buried in the support to reduce the cation-anion interactions and increase the mobility of hydroxide ions, for example, across the membrane. The anion exchange membrane has the ability to operate at high temperatures and in highly alkaline environments with high conductivity and low resistance.

  16. Exchange Rate in Focus

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    China announced the reform of its decade-old RMB exchange rate regime last July, linking the RMB to a basket of currencies rather than the U.S. dollar alone, and allowing the RMB to appreciate 2 percent against the U.S. currency. Since then, different viewpoints on the new regime have been voiced. The People's Bank of China, the central bank, said in a statement in late March that it would further improve the system, broadening the foreign exchange market, increasing the flexibility of the RMB exchange r...

  17. Heat exchanger design handbook

    CERN Document Server

    Thulukkanam, Kuppan

    2013-01-01

    Completely revised and updated to reflect current advances in heat exchanger technology, Heat Exchanger Design Handbook, Second Edition includes enhanced figures and thermal effectiveness charts, tables, new chapter, and additional topics--all while keeping the qualities that made the first edition a centerpiece of information for practicing engineers, research, engineers, academicians, designers, and manufacturers involved in heat exchange between two or more fluids.See What's New in the Second Edition: Updated information on pressure vessel codes, manufacturer's association standards A new c

  18. Heat and mass exchanger

    Energy Technology Data Exchange (ETDEWEB)

    Lowenstein, Andrew (Princeton, NJ); Sibilia, Marc J. (Princeton, NJ); Miller, Jeffrey A. (Hopewell, NJ); Tonon, Thomas (Princeton, NJ)

    2007-09-18

    A mass and heat exchanger includes at least one first substrate with a surface for supporting a continuous flow of a liquid thereon that either absorbs, desorbs, evaporates or condenses one or more gaseous species from or to a surrounding gas; and at least one second substrate operatively associated with the first substrate. The second substrate includes a surface for supporting the continuous flow of the liquid thereon and is adapted to carry a heat exchange fluid therethrough, wherein heat transfer occurs between the liquid and the heat exchange fluid.

  19. Roles of Na+/H+ exchange in regulation of p38 mitogen-activated protein kinase activity and cell death after chemical anoxia in NIH3T3 fibroblasts

    DEFF Research Database (Denmark)

    Rentsch, Maria L; Ossum, Carlo G; Hoffmann, Else K;

    2007-01-01

    , p38 mitogen-activated protein kinase (MAPK), ERK1/2, p53, and Akt activity, and cell death, after chemical anoxia in NIH3T3 fibroblasts. The NHE1 inhibitor 5'-(N-ethyl-N-isopropyl) amiloride (EIPA) (5 muM), as well as removal of extracellular Na(+) [replaced by N-methyl-D: -glucamine (NMDG......) and extracellular signal-regulated kinase (ERK) (PD98059). In contrast, chemical anoxia activated p38 MAPK in an NHE-dependent manner, while ERK1/2 activity was unaffected. Anoxia-induced cell death was caspase-3-independent, mildly attenuated by EIPA, potently exacerbated by SB203580, and unaffected by PD98059...

  20. A Laboratory Exercise Using a Physical Model for Demonstrating Countercurrent Heat Exchange

    Science.gov (United States)

    Loudon, Catherine; Davis-Berg, Elizabeth C.; Botz, Jason T.

    2012-01-01

    A physical model was used in a laboratory exercise to teach students about countercurrent exchange mechanisms. Countercurrent exchange is the transport of heat or chemicals between fluids moving in opposite directions separated by a permeable barrier (such as blood within adjacent blood vessels flowing in opposite directions). Greater exchange of…

  1. NASA Earth Exchange (NEX)

    Data.gov (United States)

    National Aeronautics and Space Administration — The NASA Earth Exchange (NEX) represents a new platform for the Earth science community that provides a mechanism for scientific collaboration and knowledge...

  2. HUD Exchange Grantee Database

    Data.gov (United States)

    Department of Housing and Urban Development — The About Grantees section of the HUD Exchange brings up contact information, reports, award, jurisdiction, and location data for organizations that receive HUD...

  3. Central Data Exchange

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Central Data Exchange (CDX) enables fast, efficient and more accurate environmental data submissions from state and local governments, industry and tribes to...

  4. Exchange Risk Management Policy

    CERN Document Server

    2005-01-01

    At the Finance Committee of March 2005, following a comment by the CERN Audit Committee, the Chairman invited the Management to prepare a document on exchange risk management policy. The Finance Committee is invited to take note of this document.

  5. 40 CFR 63.104 - Heat exchange system requirements.

    Science.gov (United States)

    2010-07-01

    ... subpart shall monitor each heat exchange system used to cool process equipment in a chemical manufacturing process unit meeting the conditions of § 63.100 (b)(1) through (b)(3) of this subpart, except for chemical... prior to being returned to the process equipment and the exit is the point at which the cooling water...

  6. Surface exchange kinetics and chemical diffusivities of BaZr{sub 0.2}Ce{sub 0.65}Y{sub 0.15}O{sub 3−δ} by electrical conductivity relaxation

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Dae-Kwang; Jeon, Sang-Yun; Singh, Bhupendra [Ionics Lab, School of Materials Science and Engineering, Chonnam National University, 77 Yongbong-ro, Buk-gu, Gwang-Ju 500-757 (Korea, Republic of); Park, Jun-Young [Department of Advanced Materials Engineering, Sejong University, Seoul 143-747 (Korea, Republic of); Song, Sun-Ju, E-mail: song@chonnam.ac.kr [Ionics Lab, School of Materials Science and Engineering, Chonnam National University, 77 Yongbong-ro, Buk-gu, Gwang-Ju 500-757 (Korea, Republic of)

    2014-10-15

    Highlights: • Electrical conductivity relaxation in BaCe{sub 0.65}Zr{sub 0.2}Y{sub 0.15}O{sub 3−δ} was monitored. • Monotonic relaxation behavior was observed during oxidation/reduction. • Nonmonotonic twofold relaxation behavior was observed during hydration/dehydration. • Surface exchange coefficients and diffusivities of O and H were calculated. - Abstract: Perovskite-type oxide BaCe{sub 0.65}Zr{sub 0.2}Y{sub 0.15}O{sub 3−δ} (BCZY2015) was synthesized by a solid state reaction method. BCZY2015 samples were characterized by powder X-ray diffraction (XRD) and scanning electron microscopy (SEM). The time dependent variation in electrical conductivity of BCZY2015 was monitored during the oxidation/reduction in oxygen partial pressure (pO{sub 2}) range of −2.28 ⩽ log (pO{sub 2}/atm) ⩽ −0.68 at a fixed water vapor pressure (pH{sub 2}O), and during the hydration/dehydration in −3.15 ⩽ log (pH{sub 2}O/atm) ⩽ −2.35 range in air. The electrical conductivity showed a monotonic relaxation behavior by the ambipolar diffusion of V{sub o}{sup ··} and OH{sub o}{sup ·} during the oxidation/reduction and the relaxation process was governed by the diffusivity of oxygen (D-tilde{sub vO}). On the other hand, during the hydration/dehydration process, a non-monotonic twofold relaxation behavior was observed due to the decoupled diffusion of H and O components with the mediation of holes, and the conductivity relaxation process was governed by the diffusivities of both H (D-tilde{sub iH}) and O (D-tlde{sub vH}). The values of surface exchange coefficients and diffusivities of oxygen and hydrogen were calculated from Fick’s second law by the nonlinear least squares fitting of the conductivity data, as proposed by Yoo et al. (2008)

  7. 换热器对化学吸附式制冷系统的影响%Study of the Effects of Heat Exchanger on the Chemical Adsorption Refrigeration System

    Institute of Scientific and Technical Information of China (English)

    彭庆龙; 齐朝晖

    2014-01-01

    The dynamic characteristics of the CaCl2-NH3 chemical adsorption refrigeration system driven by engine exhausted gas was studied. A thermal dynamic model is established to simulate the performanceofevaporation temperature, condensation temperature, evaporator and condenser outlet temperature in the running system and the article summarizes the varieties of system performance parameters in the different evaporation temperature and condensation temperature.Sothis result can provide a reference for the further research on the matching and optimization inthe chemical adsorption refrigeration system.%研究了内燃机尾气驱动的氯化钙-氨化学吸附式制冷系统的动态运行状况。通过建立热力学动态模型,仿真得到蒸发温度、冷凝温度、蒸发器与冷凝器出口温度在系统运行时的变化,并总结了在变蒸发温度或冷凝温度下系统性能参数的变化规律。结论可以为今后有关化学吸附式制冷系统各部件的匹配性和优化系统性能的进一步研究提供参考。

  8. Radiochemical separation of gold by amalgam exchange

    Science.gov (United States)

    Ruch, R.R.

    1970-01-01

    A rapid and simple method for the radiochemical separation of gold after neutron activation. The technique is based on treatment with a dilute indium-gold amalgam, both chemical reduction and isotopic exchange being involved. The counting efficiency for 198Au in small volumes of the amalgam is good. Few interferences occur and the method is applicable to clays, rocks, salts and metals. The possibility of determining silver, platinum and palladium by a similar method is mentioned. ?? 1970.

  9. Aspects of the super-equivalent sorption of glycine by cation exchanger KU-2-8

    Science.gov (United States)

    Khokhlova, O. N.; Khokhlov, V. Yu.; Trunaeva, E. S.; Nechaeva, L. S.

    2016-07-01

    The structure formed in a sorbent during the super-equivalent sorption of glycine by cation exchanger KU-2-8 is optimized via quantum chemical simulation. The differential thermodynamic characteristics of ion exchange and super-equivalent sorption in the studied system are calculated using a thermodynamic approach that allows us to describe the simultaneous exchange and super-equivalent sorption of compounds by ion-exchangers.

  10. Heat exchanger restart evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Morrison, J.M.; Hirst, C.W.; Lentz, T.F.

    1992-02-28

    On December 24, 1991, the K-Reactor was in the shutdown mode with full AC process water flow and full cooling water flow. Safety rod testing was being performed as part of the power ascension testing program. The results of cooling water samples indicated tritium concentrations higher than allowable. Further sampling and testing confirmed a Process Water System to Cooling Water System leak in heat exchanger 4A (HX 4A). The heat exchanger was isolated and the plant shutdown. Heat exchanger 4kA was removed from the plant and moved to C-Area prior to performing examinations and diagnostic testing. This included locating and identifying the leaking tube or tubes, eddy current examination of the leaking tube and a number of adjacent tubes, visually inspecting the leaking tube from both the inside as well as the area surrounding the failure mechanism. In addition ten other tubes that either exhibited eddy current indications or would represent a baseline condition were removed from heat exchanger 4A for metallurgical examination. Additional analysis and review of heat exchanger leakage history was performed to determine if there are any patterns which can be used for predictive purposes. Compensatory actions have been taken to improve the sensitivity and response time to any future events of this type. The results of these actions are summarized herein.

  11. Ion exchange phenomena

    Energy Technology Data Exchange (ETDEWEB)

    Bourg, I.C.; Sposito, G.

    2011-05-01

    Ion exchange phenomena involve the population of readily exchangeable ions, the subset of adsorbed solutes that balance the intrinsic surface charge and can be readily replaced by major background electrolyte ions (Sposito, 2008). These phenomena have occupied a central place in soil chemistry research since Way (1850) first showed that potassium uptake by soils resulted in the release of an equal quantity of moles of charge of calcium and magnesium. Ion exchange phenomena are now routinely modeled in studies of soil formation (White et al., 2005), soil reclamation (Kopittke et al., 2006), soil fertilitization (Agbenin and Yakubu, 2006), colloidal dispersion/flocculation (Charlet and Tournassat, 2005), the mechanics of argillaceous media (Gajo and Loret, 2007), aquitard pore water chemistry (Tournassat et al., 2008), and groundwater (Timms and Hendry, 2007; McNab et al., 2009) and contaminant hydrology (Chatterjee et al., 2008; van Oploo et al., 2008; Serrano et al., 2009).

  12. Tubular heat exchanger

    International Nuclear Information System (INIS)

    The invention concerns a heat exchanger of which the tubes, placed in a long casing, cross the casing cover in a sealed manner. These tubes are fixed to the tube plate forming this cover or to the branch tubes it comprises by means of compression joints. These joints make it possible to do away with welds that are sources of defects and to improve the operational safety of the apparatus. An advantageous form of the heat exchanger under the invention includes a manifold for each thermal exchange fluid, and one end of each tube is connected to this manifold by a pipe that is itself connected to the tube by a threaded connection. The latter provides for easy disconnection of the pipe in order to introduce a probe for inspecting the state of the tubes

  13. Microgravity condensing heat exchanger

    Science.gov (United States)

    Thomas, Christopher M. (Inventor); Ma, Yonghui (Inventor); North, Andrew (Inventor); Weislogel, Mark M. (Inventor)

    2011-01-01

    A heat exchanger having a plurality of heat exchanging aluminum fins with hydrophilic condensing surfaces which are stacked and clamped between two cold plates. The cold plates are aligned radially along a plane extending through the axis of a cylindrical duct and hold the stacked and clamped portions of the heat exchanging fins along the axis of the cylindrical duct. The fins extend outwardly from the clamped portions along approximately radial planes. The spacing between fins is symmetric about the cold plates, and are somewhat more closely spaced as the angle they make with the cold plates approaches 90.degree.. Passageways extend through the fins between vertex spaces which provide capillary storage and communicate with passageways formed in the stacked and clamped portions of the fins, which communicate with water drains connected to a pump externally to the duct. Water with no entrained air is drawn from the capillary spaces.

  14. Alert Exchange Process Protocol

    Science.gov (United States)

    Groen, Frank

    2015-01-01

    The National Aeronautics and Space Administration of the United States of America (NASA), and the European Space Agency (ESA), and the Japanese Aerospace Exploration Agency (JAXA), acknowledging that NASA, ESA and JAXA have a mutual interest in exchanging Alerts and Alert Status Lists to enhance the information base for each system participant while fortifying the general level of cooperation between the policy agreement subscribers, and each Party will exchange Alert listings on regular basis and detailed Alert information on a need to know basis to the extent permitted by law.

  15. Microscale Regenerative Heat Exchanger

    Science.gov (United States)

    Moran, Matthew E.; Stelter, Stephan; Stelter, Manfred

    2006-01-01

    The device described herein is designed primarily for use as a regenerative heat exchanger in a miniature Stirling engine or Stirling-cycle heat pump. A regenerative heat exchanger (sometimes called, simply, a "regenerator" in the Stirling-engine art) is basically a thermal capacitor: Its role in the Stirling cycle is to alternately accept heat from, then deliver heat to, an oscillating flow of a working fluid between compression and expansion volumes, without introducing an excessive pressure drop. These volumes are at different temperatures, and conduction of heat between these volumes is undesirable because it reduces the energy-conversion efficiency of the Stirling cycle.

  16. Heat exchanger panel

    Science.gov (United States)

    Warburton, Robert E. (Inventor); Cuva, William J. (Inventor)

    2005-01-01

    The present invention relates to a heat exchanger panel which has broad utility in high temperature environments. The heat exchanger panel has a first panel, a second panel, and at least one fluid containment device positioned intermediate the first and second panels. At least one of the first panel and the second panel have at least one feature on an interior surface to accommodate the at least one fluid containment device. In a preferred embodiment, each of the first and second panels is formed from a high conductivity, high temperature composite material. Also, in a preferred embodiment, the first and second panels are joined together by one or more composite fasteners.

  17. Tuning Exchange Anisotropy of Exchange-Biased System

    Institute of Scientific and Technical Information of China (English)

    XU Yan; HU Jing-Guo; R.L.Stamps

    2008-01-01

    Exchange anisotropy in FM/AFM bilayers has given a lot of static magnetization properties such as enhanced coercivity and magnetization loop shifts.These phenomena are primarily from the effective anisotropies intro-duced into a ferromagnet by exchange coupling with a strongly anisotropic antiferromagnet.These effective anisotropies can also be used to explain the dynamic consequences of exchange-biased bilayers.In this article,the dynamic con-sequences such as exchange-induced susceptibility,exchange-induced permeability,and the corresponding domain wall characteristics in the exchange-biased structures of ferromagnet/antiferromagnetl/antiferromagnet2 are studied.The results show that the second antiferromagnetic layer can largely affect the dynamic consequences of exchange-biased bilayers.Especially in the ease of critical temperature,the effects become more obvious.Practically,the exchange anisotropy of biased bilayer system can be tuned by exchange coupling with the second antiferromagnetic layer.

  18. Minutes of the 28th Annual Plutonium Sample Exchange Meeting. Part II: metal sample exchange

    International Nuclear Information System (INIS)

    Contents of this publication include the following list of participating laboratories; agenda; attendees; minutes of October 25 and 26 meeting; and handout materials supplied by speakers. The handout materials cover the following: statistics and reporting; plutonium - chemical assay 100% minus impurities; americium neptunium, uranium, carbon and iron data; emission spectroscopy data; plutonium metal sample exchange; the calorimetry sample exchange; chlorine determination in plutonium metal using phyrohydrolysis; spectrophotometric determination of 238-plutonium in oxide; plutonium measurement capabilities at the Savannah River Plant; and robotics in radiochemical laboratory

  19. STRUCTURAL FEATURE AND EXCHANGE KINETICS OF CARBOXYLATED POLYPROPYLENE ION EXCHANGE RESIN

    Institute of Scientific and Technical Information of China (English)

    WU Chinyung; YANG Chaoshiung; YANG Chong

    1987-01-01

    The present article deals with the exchange process of bivalent metal ions, such as Zn2 +, Cd2 + and Hg2+, etc., taken up by non-crosslinked carboxylated polypropylene (CPP) resin. The control factor of the exchange rate deduced from the kinetic data is governed basically by the chemical reaction rather than the mass transfer effect particle diffusion and/or liquid film diffusion. In solution, all the graft chains in the outer shell ofa CPP resin could form a "quasi-macromolecular solution" domain. This opinion further demonstrates the structural pattern of CPP resin proposed in earlier paper[1].

  20. Minutes of the 28th Annual Plutonium Sample Exchange Meeting. Part II: metal sample exchange

    Energy Technology Data Exchange (ETDEWEB)

    1984-01-01

    Contents of this publication include the following list of participating laboratories; agenda; attendees; minutes of October 25 and 26 meeting; and handout materials supplied by speakers. The handout materials cover the following: statistics and reporting; plutonium - chemical assay 100% minus impurities; americium neptunium, uranium, carbon and iron data; emission spectroscopy data; plutonium metal sample exchange; the calorimetry sample exchange; chlorine determination in plutonium metal using phyrohydrolysis; spectrophotometric determination of 238-plutonium in oxide; plutonium measurement capabilities at the Savannah River Plant; and robotics in radiochemical laboratory.

  1. Interdependence of coenzyme-induced conformational work and binding potential in yeast alcohol and porcine heart lactate dehydrogenases: a hydrogen-deuterium exchange study

    Energy Technology Data Exchange (ETDEWEB)

    De Weck, Z.; Pande, J.; Kaegi, J.H.R.

    1987-07-28

    Binding of NAD coenzymes to yeast alcohol dehydrogenase (YADH) and porcine heart lactate dehydrogenase (PHLDH) was studied by hydrogen-deuterium exchange with the infrared technique. Conformational changes in the enzymes specific to the coenzymes and their fragments were observed, and the pH dependence of the exchange reaction shows that it conforms to the EX-2 scheme. In both YADH and PHLDH the magnitude of the conformational change as measured by exchange retardation is considerably larger for the NAD/sup +/ than for NADH. Studies with coenzyme fragments like ADP-ribose, ADP, and AMP also highlight the lack of rigorous correlation between structural features such as charge and size and their influence on exchange behavior. Ternary complexes such as YADH-NAD/sup +/-pyrazole, PHLDH-NAD/sup +/-oxalate, and PHLDH-NADH-oxamate, which mimic the transition state, have a significantly more pronounced effect on exchange rates than the corresponding binary complexes. The outstanding feature of this study is the demonstration that in the binary enzyme-coenzyme complexes the more loosely bound NAD/sup +/ is more effective in retarding exchange than the more firmly bound NADH. These differences are attributed to the unequal structural constraints exerted by the two coenzymes upon the enzymes, which translate to unequal expenditure of transconformational work in the formation of the two complexes. The opposing variation in the free energy of binding and the transconformational work expended can be viewed as an unequal partitioning of the net free energy gain resulting from the protein-ligand interaction into a binding term and that required for conformational change.

  2. Interdependence of coenzyme-induced conformational work and binding potential in yeast alcohol and porcine heart lactate dehydrogenases: a hydrogen-deuterium exchange study.

    Science.gov (United States)

    De Weck, Z; Pande, J; Kägi, J H

    1987-07-28

    Binding of NAD coenzymes to yeast alcohol dehydrogenase (YADH) and porcine heart lactate dehydrogenase (PHLDH) was studied by hydrogen-deuterium exchange with the infrared technique. Conformational changes in the enzymes specific to the coenzymes and their fragments were observed, and the pH dependence of the exchange reaction shows that it conforms to the EX-2 scheme. In both YADH and PHLDH the magnitude of the conformational change of measured by exchange retardation is considerably larger for NAD+ than for NADH. Studies with coenzyme fragments like ADP-ribose, ADP, and AMP also highlight the lack of rigorous correlation between structural features such as charge and size and their influence on exchange behavior. Ternary complexes such as YADH-NAD+-pyrazole, PHLDH-NAD+-oxalate, and PHLDH-NADH-oxamate, which mimic the transition state, have a significantly more pronounced effect on exchange rates than the corresponding binary complexes. The outstanding feature of this study is the demonstration that in the binary enzyme-coenzyme complexes the more loosely bound NAD+ is more effective in retarding exchange than the more firmly bound NADH. These differences are attributed to the unequal structural constraints exerted by the two coenzymes upon the enzymes, which translate to unequal expenditure of transconformational work in the formation of the two complexes. The opposing variation in the free energy of binding and the transconformational work expended can be viewed as an unequal partitioning of the net free energy gain resulting from the protein-ligand interaction into a binding term and that required for conformational change.

  3. Global Foreign Exchange Turnover

    OpenAIRE

    Crystal Ossolinski; Andrew Zurawski

    2010-01-01

    The most recent six-monthly data on global foreign exchange turnover show a rebound in activity between April and October 2009 across all markets and major currency pairs. The broad-based increase in turnover is in line with the improvement in global economic and financial conditions since early 2009. Despite the rebound, turnover remains below the peak in early 2008.

  4. Technology Performance Exchange

    Energy Technology Data Exchange (ETDEWEB)

    2015-09-01

    To address the need for accessible, high-quality data, the Department of Energy has developed the Technology Performance Exchange (TPEx). TPEx enables technology suppliers, third-party testing laboratories, and other entities to share product performance data. These data are automatically transformed into a format that technology evaluators can easily use in their energy modeling assessments to inform procurement decisions.

  5. Telephone Exchange Maintenance

    CERN Multimedia

    2005-01-01

    Urgent maintenance work on CERN telephone exchanges will be performed on 24 March from 6 a.m. to 8 a.m. Telephone services may be disrupted or even interrupted during this time. For more details, please contact us by email at Standard.Telephone@cern.ch.

  6. Nature's Heat Exchangers.

    Science.gov (United States)

    Barnes, George

    1991-01-01

    Discusses the heat-transfer systems of different animals. Systems include heat conduction into the ground, heat transferred by convection, heat exchange in lizards, fish and polar animals, the carotid rete system, electromagnetic radiation from animals and people, and plant and animal fiber optics. (MDH)

  7. Organic resin anion exchangers for the treatment of radioactive wastes

    International Nuclear Information System (INIS)

    Organic anion exchange resins are evaluated for 99-TcO4- (pertechnate) removed from aqueous nuclear waste streams. Chemical, thermal and radiation stabilities were studied. Selected resins were examined in detail for their selectivities in the presence of I-, NO3-, SO4=, CO3=, Cl- and OH-. Ion exchange equilibria and kinetic mechanisms were determined. Preliminary investigations of cement encapsulation in polymer modified form were made and some leach studies carried out. (author)

  8. Thermal performance modeling of cross-flow heat exchangers

    CERN Document Server

    Cabezas-Gómez, Luben; Saíz-Jabardo, José Maria

    2014-01-01

    This monograph introduces a numerical computational methodology for thermal performance modeling of cross-flow heat exchangers, with applications in chemical, refrigeration and automobile industries. This methodology allows obtaining effectiveness-number of transfer units (e-NTU) data and has been used for simulating several standard and complex flow arrangements configurations of cross-flow heat exchangers. Simulated results have been validated through comparisons with results from available exact and approximate analytical solutions. Very accurate results have been obtained over wide ranges

  9. A Review on Heat Transfer Improvent of Plate Heat Exchanger

    OpenAIRE

    Abhishek Nandan; Gurpreet Singh Sokhal

    2015-01-01

    Plate heat exchanger has found a wide range of application in various industries like food industries, chemical industries, power plants etc. It reduces the wastage of energy and improves the overall efficiency of the system. Hence, it must be designed to obtain the maximum heat transfer possible. This paper is presented in order to study the various theories and results given over the improvement of heat transfer performance in a plate heat exchanger. However, there is still a la...

  10. Multi-period design of heat exchanger networks

    OpenAIRE

    M. I. Ahmad

    2012-01-01

    Heat exchanger networks are an integral part of chemical processes as they recover available heat and reduce utility consumption, thereby improving the overall economics of an industrial plant. This paper focuses on heat exchanger network design for multi-period operation wherein the operating conditions of a process may vary with time. A typical example is the hydrotreating process in petroleum refineries where the operators increase reactor temperature to compensate for catalyst deactivatio...

  11. 'Carbon-Money Exchange' to contain global warming and deforestation

    International Nuclear Information System (INIS)

    This paper builds a basic theory of 'Carbon-Money Exchange' in which carbon as currency in nature's household (ecosystems) and money as currency in humankind's household (economy) are exchanged just like in a foreign exchange. The simple chemical equation below makes it possible (CO2→C+O2=C+O2→CO2). The left-hand side represents the work of plants to remove atmospheric CO2. The right-hand side represents the work of humans as fossil fuel consumers to produce it. The exchange of the two currencies is possible by copying the fossil fuel market. The paper concludes that this new exchange can automatically contain global warming and deforestation, replacing onerous emissions trading. Moreover, it could revolutionize the conventional economy, creating counter-capitalism, or 'carbonism'

  12. Counterflow Regolith Heat Exchanger

    Science.gov (United States)

    Zubrin, Robert; Jonscher, Peter

    2013-01-01

    A problem exists in reducing the total heating power required to extract oxygen from lunar regolith. All such processes require heating a great deal of soil, and the heat energy is wasted if it cannot be recycled from processed material back into new material. The counterflow regolith heat exchanger (CoRHE) is a device that transfers heat from hot regolith to cold regolith. The CoRHE is essentially a tube-in-tube heat exchanger with internal and external augers attached to the inner rotating tube to move the regolith. Hot regolith in the outer tube is moved in one direction by a right-hand - ed auger, and the cool regolith in the inner tube is moved in the opposite direction by a left-handed auger attached to the inside of the rotating tube. In this counterflow arrangement, a large fraction of the heat from the expended regolith is transferred to the new regolith. The spent regolith leaves the heat exchanger close to the temperature of the cold new regolith, and the new regolith is pre-heated close to the initial temperature of the spent regolith. Using the CoRHE can reduce the heating requirement of a lunar ISRU system by 80%, reducing the total power consumption by a factor of two. The unique feature of this system is that it allows for counterflow heat exchange to occur between solids, instead of liquids or gases, as is commonly done. In addition, in variants of this concept, the hydrogen reduction can be made to occur within the counterflow heat exchanger itself, enabling a simplified lunar ISRU (in situ resource utilization) system with excellent energy economy and continuous nonbatch mode operation.

  13. Gas exchange measurements in natural systems

    International Nuclear Information System (INIS)

    Direct knowledge of the rates of gas exchange in lakes and the ocean is based almost entirely on measurements of the isotopes 14C, 222Rn and 3He. The distribution of natural radiocarbon has yielded the average rate of CO2 exchange for the ocean and for several closed basin lakes. That of bomb produced radiocarbon has been used in the same systems. The 222Rn to 226Ra ratio in open ocean surface water has been used to give local short term gas exchange rates. The radon method generally cannot be used in lakes, rivers, estuaries or shelf areas because of the input of radon from sediments. A few attempts have been made to use the excess 3He produced by decay of bomb produced tritium in lakes to give gas transfer rates. The uncertainty in the molecular diffusivity of helium and in the diffusivity dependence of the rate of gas transfer holds back the application of this method. A few attempts have been made to enrich the surface waters of small lakes with 226Ra and 3H in order to allow the use of the 222Rn and 3He methods. While these studies give broadly concordant results, many questions remain unanswered. The wind velocity dependence of gas exchange rate has yet to be established in field studies. The dependence of gas exchange rate on molecular diffusivity also remains in limbo. Finally, the degree of enhancement of CO2 exchange through chemical reactions has been only partially explored. 49 references, 2 figures, 2 tables

  14. Gas exchange measurements in natural systems

    Energy Technology Data Exchange (ETDEWEB)

    Broecker, W.S.; Peng, T.H.

    1983-01-01

    Direct knowledge of the rates of gas exchange in lakes and the ocean is based almost entirely on measurements of the isotopes /sup 14/C, /sup 222/Rn and /sup 3/He. The distribution of natural radiocarbon has yielded the average rate of CO/sub 2/ exchange for the ocean and for several closed basin lakes. That of bomb produced radiocarbon has been used in the same systems. The /sup 222/Rn to /sup 226/Ra ratio in open ocean surface water has been used to give local short term gas exchange rates. The radon method generally cannot be used in lakes, rivers, estuaries or shelf areas because of the input of radon from sediments. A few attempts have been made to use the excess /sup 3/He produced by decay of bomb produced tritium in lakes to give gas transfer rates. The uncertainty in the molecular diffusivity of helium and in the diffusivity dependence of the rate of gas transfer holds back the application of this method. A few attempts have been made to enrich the surface waters of small lakes with /sup 226/Ra and /sup 3/H in order to allow the use of the /sup 222/Rn and /sup 3/He methods. While these studies give broadly concordant results, many questions remain unanswered. The wind velocity dependence of gas exchange rate has yet to be established in field studies. The dependence of gas exchange rate on molecular diffusivity also remains in limbo. Finally, the degree of enhancement of CO/sub 2/ exchange through chemical reactions has been only partially explored. 49 references, 2 figures, 2 tables.

  15. The Deuterator: software for the determination of backbone amide deuterium levels from H/D exchange MS data

    Directory of Open Access Journals (Sweden)

    Tsinoremas NF

    2007-05-01

    Full Text Available Abstract Background The combination of mass spectrometry and solution phase amide hydrogen/deuterium exchange (H/D exchange experiments is an effective method for characterizing protein dynamics, and protein-protein or protein-ligand interactions. Despite methodological advancements and improvements in instrumentation and automation, data analysis and display remains a tedious process. The factors that contribute to this bottleneck are the large number of data points produced in a typical experiment, each requiring manual curation and validation, and then calculation of the level of backbone amide exchange. Tools have become available that address some of these issues, but lack sufficient integration, functionality, and accessibility required to address the needs of the H/D exchange community. To date there is no software for the analysis of H/D exchange data that comprehensively addresses these issues. Results We have developed an integrated software system for the automated analysis and representation of H/D exchange data that has been titled "The Deuterator". Novel approaches have been implemented that enable high throughput analysis, automated determination of deuterium incorporation, and deconvolution of overlapping peptides. This has been achieved by using methods involving iterative theoretical envelope fitting, and consideration of peak data within expected m/z ranges. Existing common file formats have been leveraged to allow compatibility with the output from the myriad of MS instrument platforms and peptide sequence database search engines. A web-based interface is used to integrate the components of The Deuterator that are able to analyze and present mass spectral data from instruments with varying resolving powers. The results, if necessary, can then be confirmed, adjusted, re-calculated and saved. Additional tools synchronize the curated calculation parameters with replicate time points, increasing throughput. Saved results can then

  16. Analytical applications of ion exchangers

    CERN Document Server

    Inczédy, J

    1966-01-01

    Analytical Applications of Ion Exchangers presents the laboratory use of ion-exchange resins. This book discusses the development in the analytical application of ion exchangers. Organized into 10 chapters, this book begins with an overview of the history and significance of ion exchangers for technical purposes. This text then describes the properties of ion exchangers, which are large molecular water-insoluble polyelectrolytes having a cross-linked structure that contains ionic groups. Other chapters consider the theories concerning the operation of ion-exchange resins and investigate th

  17. Topological Analyses of Protein-Ligand Binding: a Network Approach.

    Science.gov (United States)

    Costanzi, Stefano

    2016-01-01

    Proteins can be conveniently represented as networks of interacting residues, thus allowing the study of several network parameters that can shed light onto several of their structural and functional aspects. With respect to the binding of ligands, which are central for the function of many proteins, network analysis may constitute a possible route to assist the identification of binding sites. As the bulk of this review illustrates, this has generally been easier for enzymes than for non-enzyme proteins, perhaps due to the different topological nature of the binding sites of the former over those of the latter. The article also illustrates how network representations of binding sites can be used to search PDB structures in order to identify proteins that bind similar molecules and, lastly, how codifying proteins as networks can assist the analysis of the conformational changes consequent to ligand binding.

  18. Predicting protein ligand binding motions with the conformation explorer

    Directory of Open Access Journals (Sweden)

    Flores Samuel C

    2011-10-01

    Full Text Available Abstract Background Knowledge of the structure of proteins bound to known or potential ligands is crucial for biological understanding and drug design. Often the 3D structure of the protein is available in some conformation, but binding the ligand of interest may involve a large scale conformational change which is difficult to predict with existing methods. Results We describe how to generate ligand binding conformations of proteins that move by hinge bending, the largest class of motions. First, we predict the location of the hinge between domains. Second, we apply an Euler rotation to one of the domains about the hinge point. Third, we compute a short-time dynamical trajectory using Molecular Dynamics to equilibrate the protein and ligand and correct unnatural atomic positions. Fourth, we score the generated structures using a novel fitness function which favors closed or holo structures. By iterating the second through fourth steps we systematically minimize the fitness function, thus predicting the conformational change required for small ligand binding for five well studied proteins. Conclusions We demonstrate that the method in most cases successfully predicts the holo conformation given only an apo structure.

  19. NMR-based screening of membrane protein ligands

    NARCIS (Netherlands)

    Yanamala, Naveena; Dutta, Arpana; Beck, Barbara; Van Fleet, Bart; Hay, Kelly; Yazbak, Ahmad; Ishima, Rieko; Doemling, Alexander; Klein-Seetharaman, Judith

    2010-01-01

    Membrane proteins pose problems for the application of NMR-based ligand-screening methods because of the need to maintain the proteins in a membrane mimetic environment such as detergent micelles: they add to the molecular weight of the protein, increase the viscosity of the solution, interact with

  20. Preparation of a Cation Exchanger from Cork Waste: Thermodynamic Study of the Ion Exchange Processes

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    An ion exchanger was prepared by sulfonation of cork-waste chars. The exchange properties of the resultant materialwere characterized using Na+, Ca2+ or Fe3+ aqueous solutions, The content of metal ions in the solutions weredetermined by atomic absorption spectrometry. On the basis of the results obtained, the chemical equilibrium andits thermodynamic aspects related to the ion exchange process were studied. It was found that equilibrium constantK varies by the order: Na+<Ca2+<Fe3+, its value increasing with increasing temperature, and that △H°>0 and△S°>0, with -△G° following the sequence: Ca2+>Na+>Fe3+,

  1. Radiation effects on ion exchange materials

    Energy Technology Data Exchange (ETDEWEB)

    Gangwer, T.E.; Goldstein, M.; Pillay, K.K.S.

    1977-11-01

    An extensive literature review and data compilation has been completed on the radiation-damage of ion exchange resins. The primary goal of the study has been to review the available literature on ion exchange materials used in, as well as those with potential for use in, the nuclear fuel and waste reprocessing areas. The physical and chemical properties of ion exchangers are reviewed. Experimental parameters useful in characterizing the effects of radiation on synthetic ion exchange resins are identified or defined. In compiling the diverse types of data, an effort was made to present the experimental data or experimentally based parameters in a format that would be useful for inter-comparing radiation effects on resins. When subject to radiation there are various general trends or qualitative effects displayed by the different types of resins. These radiation-trends and effects have been formulated into qualitative statements. The present day level of understanding of the behavior of resins under ionizing radiation is too limited to justify quantitative predictive modeling. The limitations and deficiencies of the literature are discussed and the experimentation needed to achieve quantitative modeling are outlined. 14 figs., 108 references.

  2. Heat exchanger with removable orifice

    International Nuclear Information System (INIS)

    A nuclear reactor steam generator heat exchanger is described which has orifices in the entrance openings of the heat exchange tubes which, although securely fastened to the tubes, can be easily removed by remote handling equipment. (U.K.)

  3. Data Exchange Inventory (DEXI) System

    Data.gov (United States)

    Social Security Administration — DEXI is an intranet application used by SSA users to track all incoming and outgoing data exchanges between SSA and our data exchange partners. Information such as...

  4. EXCHANGE RATE - REGIMES AND POLICIES

    Directory of Open Access Journals (Sweden)

    Novak Lučić

    2014-12-01

    Full Text Available Exchange rate of one currency is the price of the currency expressed in units of other currency. It is formed by the interaction of supply and demand in the foreign exchange market. Given that the exchange rate has a direct impact on the competitiveness of a country in terms of features of its exports and imports, in its balance of payments, and indirectly the overall economic and social development, in addition to acting in market principles - supply and demand in the formation of the equilibrium exchange rate, exchange rate is subject to different, stronger or weaker, more or less, forms of intervention. In the search for the optimal exchange rate policy of the national currency, the monetary authorities are positioned between the two extremes - the complete abandonment of the exchange rate to the market laws of supply and demand, or fixing the exchange rate for any of the selected anchor currency.

  5. Lipid exchange by ultracentrifugation

    DEFF Research Database (Denmark)

    Drachmann, Nikolaj Düring; Olesen, Claus

    2014-01-01

    Lipids play an important role in maintaining P-type ATPase structure and function, and often they are crucial for ATPase activity. When the P-type ATPases are in the membrane, they are surrounded by a mix of different lipids species with varying aliphatic chain lengths and saturation......, and the complex interplay between the lipids and the P-type ATPases are still not well understood. We here describe a robust method to exchange the majority of the lipids surrounding the ATPase after solubilisation and/or purification with a target lipid of interest. The method is based on an ultracentrifugation...... step, where the protein sample is spun through a dense buffer containing large excess of the target lipid, which results in an approximately 80-85 % lipid exchange. The method is a very gently technique that maintains protein folding during the process, hence allowing further characterization...

  6. Plate heat exchanger

    International Nuclear Information System (INIS)

    The plate exchanger described includes a series of individual modules joined together, communicating in pairs to delimit two flow circuits separated by two fluids mutually exchanging calories. Each module includes at least one flat frame around a central cavity, at least two apertures made in the frame respectively for the inlet and oulet of the fluids crossing the cavity and at least one opening in the frame for the fluids to pass to a neighbouring module. The frames of the modules form a stack plane upon plane and are isolated by a thin leak-tight sheet parallel to the plane of the frames and separating the fluid substances in two superimposed frames. The heat transfer between these fluids occurs through this thin sheet from one module to the next in the stack

  7. Compact cryocooler heat exchangers

    International Nuclear Information System (INIS)

    Compact heat exchangers are subject to different constraints as a room temperature gas is cooled down by a cold stream returning from a JT valve (or a similar cryoprocess component). In particular, the optimization of exchangers for liquid helium systems has to cover a wide range in temperature and density of the fluid. In the present work we address the following thermodynamic questions: 1. The optimization of intermediate temperatures which optimize stage operation (a stage is assumed to have a constant cross section); 2. The optimum temperature difference available for best overall economic performance values. The results are viewed in the context of porous media concepts applied to rather low speeds of fluid flow in narrow passages. In this paper examples of fluid/solid constraints imposed in this non-classical low temperature area are presented

  8. Thermoelectric heat exchange element

    Science.gov (United States)

    Callas, James J.; Taher, Mahmoud A.

    2007-08-14

    A thermoelectric heat exchange module includes a first substrate including a heat receptive side and a heat donative side and a series of undulatory pleats. The module may also include a thermoelectric material layer having a ZT value of 1.0 or more disposed on at least one of the heat receptive side and the heat donative side, and an electrical contact may be in electrical communication with the thermoelectric material layer.

  9. Exchange Rate Predictions

    OpenAIRE

    Yablonskyy, Karen

    2012-01-01

    The aim of this thesis is to analyze the foreign exchange currency forecasting techniques. Moreover the central idea behind the topic is to develop the strategy of forecasting by choosing indicators and techniques to make own forecast on currency pair EUR/USD. This thesis work is a mixture of theory and practice analyses. The goal during the work on this project was to study different types of forecasting techniques and make own forecast, practice forecasting and trading on Forex platform, ba...

  10. Hydrogen Exchange Mass Spectrometry.

    Science.gov (United States)

    Mayne, Leland

    2016-01-01

    Hydrogen exchange (HX) methods can reveal much about the structure, energetics, and dynamics of proteins. The addition of mass spectrometry (MS) to an earlier fragmentation-separation HX analysis now extends HX studies to larger proteins at high structural resolution and can provide information not available before. This chapter discusses experimental aspects of HX labeling, especially with respect to the use of MS and the analysis of MS data.

  11. Membrane Based Heat Exchanger

    OpenAIRE

    Aarnes, Sofie Marie

    2012-01-01

    Reduction of the energy used to acclimatise buildings is a huge challenge simultaneously with the implementation of air tight low energy buildings. In residential buildings with several living units centralised air handling units are the most energy efficient system. However, in a centralised system there is important to avoid leakages of pollutions between the exhaust air and the supply air. This leads to that flat plate heat exchangers are used instead of the more energy efficient rotary he...

  12. Knowledge exchange at HKU

    OpenAIRE

    Bacon-shone, J

    2010-01-01

    This talk will explain the KE process in HKU and how we currently answer the following questions: * What is Knowledge Exchange and how is it different from Technology Transfer? * How to identify good KE? * How does good KE benefit the university and its reputation? * How to reward good KE at the individual, department and faculty level? * How to manage our stakeholder relationships from a KE perspective? John Bacon-Shone is currently Associate Director ...

  13. Exchange currents in nuclear physics

    International Nuclear Information System (INIS)

    Starting from Adler's low-energy theorem for the soft pion production amplitudes the predictions of the meson exchange currents theory for the nuclear physics are discussed. The results are reformulated in terms of phenomenological lagrangians. This method allows one to pass naturally to the more realistic case of hard mesons. The predictions are critically compared with the existing experimental data. The main processes in which vector isovector exchange currents, vector isoscalar exchange currents and axial exchange currents take place are pointed out

  14. The exchangeability of shape

    Directory of Open Access Journals (Sweden)

    Kaba Dramane

    2010-10-01

    Full Text Available Abstract Background Landmark based geometric morphometrics (GM allows the quantitative comparison of organismal shapes. When applied to systematics, it is able to score shape changes which often are undetectable by traditional morphological studies and even by classical morphometric approaches. It has thus become a fast and low cost candidate to identify cryptic species. Due to inherent mathematical properties, shape variables derived from one set of coordinates cannot be compared with shape variables derived from another set. Raw coordinates which produce these shape variables could be used for data exchange, however they contain measurement error. The latter may represent a significant obstacle when the objective is to distinguish very similar species. Results We show here that a single user derived dataset produces much less classification error than a multiple one. The question then becomes how to circumvent the lack of exchangeability of shape variables while preserving a single user dataset. A solution to this question could lead to the creation of a relatively fast and inexpensive systematic tool adapted for the recognition of cryptic species. Conclusions To preserve both exchangeability of shape and a single user derived dataset, our suggestion is to create a free access bank of reference images from which one can produce raw coordinates and use them for comparison with external specimens. Thus, we propose an alternative geometric descriptive system that separates 2-D data gathering and analyzes.

  15. Timing Foreign Exchange Markets

    Directory of Open Access Journals (Sweden)

    Samuel W. Malone

    2016-03-01

    Full Text Available To improve short-horizon exchange rate forecasts, we employ foreign exchange market risk factors as fundamentals, and Bayesian treed Gaussian process (BTGP models to handle non-linear, time-varying relationships between these fundamentals and exchange rates. Forecasts from the BTGP model conditional on the carry and dollar factors dominate random walk forecasts on accuracy and economic criteria in the Meese-Rogoff setting. Superior market timing ability for large moves, more than directional accuracy, drives the BTGP’s success. We explain how, through a model averaging Monte Carlo scheme, the BTGP is able to simultaneously exploit smoothness and rough breaks in between-variable dynamics. Either feature in isolation is unable to consistently outperform benchmarks throughout the full span of time in our forecasting exercises. Trading strategies based on ex ante BTGP forecasts deliver the highest out-of-sample risk-adjusted returns for the median currency, as well as for both predictable, traded risk factors.

  16. Chemical treatment of radioactive wastes

    International Nuclear Information System (INIS)

    This is the third manual of three commissioned by the IAEA on the three principal techniques used in concentrating radioactive liquid wastes, namely chemical precipitation, evaporation and ion exchange. The present manual deals with chemical precipitation by coagulation-flocculation and sedimentation, commonly called ''chemical treatment'' of low-activity wastes. Topics discussed in the manual are: (i) principles of coagulation on flocculation and sedimentation and associated processes; (ii) process and equipment; (iii) conditioning and disposal of flocculation sludge; (iv) sampling and the equipment required for experiments; and (v) factors governing the selection of processes. 99 refs, 17 figs, 4 tabs

  17. On Exchange QB∞-Rings

    Institute of Scientific and Technical Information of China (English)

    Huanyin Chen

    2007-01-01

    In this paper, we introduce a new class of rings, the QB∞-rings. We investigate necessary and sufficient conditions under which an exchange ring is a QB∞-ring. The modules over an exchange QB∞-ring are studied. Also, we prove that every regular square matrix over an exchange QB∞-ring admits a diagonal reduction by pseudo-invertible matrices.

  18. Experimental study on heat exchange of several types of exchangers

    Institute of Scientific and Technical Information of China (English)

    周志华; 赵振华; 于洋

    2009-01-01

    Aiming at the ground-coupled source heat pump that possesses the shortcomings of occupying larger land,this article studies the heat exchanged of heat exchanger in piling,and compares it with common heat exchangers buried directly. The result indicates that the heat exchanger makes the best use of structure of building,saves land,reduces the construction cost,and the heat exchanged is obviously more than exchangers buried directly. In winter condition,when W-shape pipe heat exchanger in pile foundation is 50 m deep and diameter is 800 mm,it transfers 1.2-1.3 times as large as the one of single U-shape buried directly at the flow rate of 0.6 m/s,whose borehole diameter is 300 mm. And in summer condition it does about 2.0-2.3 times as that of U-shape one.

  19. Chemical use

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This is a summary of research and activities related to chemical use on Neal Smith National Wildlife Refuge between 1992 and 2009. The chemicals used on the Refuge...

  20. Chemical Reactors.

    Science.gov (United States)

    Kenney, C. N.

    1980-01-01

    Describes a course, including content, reading list, and presentation on chemical reactors at Cambridge University, England. A brief comparison of chemical engineering education between the United States and England is also given. (JN)

  1. Real Exchange Rate Targets, Nominal Exchange Rate Policies, and Inflation Real Exchange Rate Targets, Nominal Exchange Rate Policies, and Inflation

    Directory of Open Access Journals (Sweden)

    J. Saúl Lizondo

    1991-03-01

    Full Text Available Real Exchange Rate Targets, Nominal Exchange Rate Policies, and Inflation Thh paper examines the implications of some nominal exchange rate policies aimed or attaining a given real exchange rate target. A policy rule that sets the rate of nominal depreciation as a function of the departures of the real exchange rate from its target level is unable to achieve the target. In contrast, a policv rule that sets the change in the rate of depreciation as a function of those departures may lead the economy to the target, under certain conditions. However, this policy could also lead the economy to a process of accelerating inflation.

  2. Integrated Foreign Exchange Risk Management

    DEFF Research Database (Denmark)

    Aabo, Tom; Høg, Esben; Kuhn, Jochen

    Empirical research has focused on export as a proxy for the exchange rate exposure and the use of foreign exchange derivatives as the instrument to deal with this exposure. This empirical study applies an integrated foreign exchange risk management approach with a particular focus on the role...... of import in medium-sized, manufacturing firms in Denmark (a small, open economy). We find a strong, negative relation between import and foreign exchange derivatives usage on the aggregate level. Our findings are consistent with the notion that firms use import to match the foreign exchange exposure...

  3. Chemical sensor

    Science.gov (United States)

    Rauh, R. David (Inventor)

    1990-01-01

    A sensor for detecting a chemical substance includes an insertion element having a structure which enables insertion of the chemical substance with a resulting change in the bulk electrical characteristics of the insertion element under conditions sufficient to permit effective insertion; the change in the bulk electrical characteristics of the insertion element is detected as an indication of the presence of the chemical substance.

  4. Asymmetric exchange in flocks

    OpenAIRE

    Dadhichi, Lokrshi Prawar; Chajwa, Rahul; Maitra, Ananyo; Ramaswamy, Sriram

    2016-01-01

    As the constituents of a flock are polar, one expects a fore-aft asymmetry in their interactions. We show here that the resulting antisymmetric part of the "exchange coupling" between a bird and its neighbours, if large enough, destabilizes the flock through spontaneous turning of the birds. The same asymmetry also yields a natural mechanism for a difference between the speed of advection of information along the flock and the speed of the flock itself. We show that the absence of detailed ba...

  5. Cryogenic regenerative heat exchangers

    CERN Document Server

    Ackermann, Robert A

    1997-01-01

    An in-depth survey of regenerative heat exchangers, this book chronicles the development and recent commercialization of regenerative devices for cryogenic applications. Chapters cover historical background, concepts, practical applications, design data, and numerical solutions, providing the latest information for engineers to develop advanced cryogenic machines. The discussions include insights into the operation of a regenerator; descriptions of the cyclic and fluid temperature distributions in a regenerator; data for various matrix geometries and materials, including coarse and fine bronze, stainless steel-woven wire mesh screens, and lead spheres; and unique operating features of cryocoolers that produce deviations from ideal regenerator theory.

  6. Mechanistic study on exchange between labeled cyanide and nitriles

    International Nuclear Information System (INIS)

    The potential of a clean, rapid exchange between the nitrile function of mandelonitrile and cyanide was examined for the preparation of labeled mandelonitrile which could be subsequently rapidly reduced with borane to labeled phenylethanolamine (PEOH). The mandelonitrile exchange (CN-CN) was studied using [13C]-NaCN with crown ethers in THF, monitoring the results with 13C-NMR. A large increase in the intensity of the signal due to [13C]-nitrile was observed. The exchange was also carried out using [14C]-NaCN, and the exchanged nitrile was reduced to [14C]-PEOH. The chemical yield for the reduction of [14C]-mandelonitrile to [14C]-PEOH was 60% and the overall radio-chemical yield of the cyanide-exchange and borane reduction (based on [14C]-NaCN used) was 20%. Mechanisms are proposed which were found to be consistent with results of cyanide exchange of appropriately selected nitriles. (author)

  7. Chemical Leukoderma.

    Science.gov (United States)

    Bonamonte, Domenico; Vestita, Michelangelo; Romita, Paolo; Filoni, Angela; Foti, Caterina; Angelini, Gianni

    2016-01-01

    Chemical leukoderma, often clinically mimicking idiopathic vitiligo and other congenital and acquired hypopigmentation, is an acquired form of cutaneous pigment loss caused by exposure to a variety of chemicals that act through selective melanocytotoxicity. Most of these chemicals are phenols and aromatic or aliphatic catechols derivatives. These chemicals, however, are harmful for melanocytes in individuals with an individual susceptibility. Nowadays, chemical leukoderma is fairly common, caused by common domestic products. The presence of numerous acquired confetti- or pea-sized macules is clinically characteristic of chemical leukoderma, albeit not diagnostic. Other relevant diagnostic elements are a history of repeated exposure to a known or suspected depigmenting agent at the sites of onset and a macules distribution corresponding to sites of chemical exposure. Spontaneous repigmentation has been reported when the causative agent is avoided; the repigmentation process is perifollicular and gradual, taking place for a variable period of weeks to months. PMID:27172302

  8. State Health Facts - State Decisions on Exchanges

    Data.gov (United States)

    U.S. Department of Health & Human Services — State Decisions For Creating Health Insurance Exchanges, including Exchange Decision, Federal Approval Status, Structure of Exchange, and Type of Exchange.

  9. Proton exchange membrane fuel cells modeling

    CERN Document Server

    Gao, Fengge; Miraoui, Abdellatif

    2013-01-01

    The fuel cell is a potential candidate for energy storage and conversion in our future energy mix. It is able to directly convert the chemical energy stored in fuel (e.g. hydrogen) into electricity, without undergoing different intermediary conversion steps. In the field of mobile and stationary applications, it is considered to be one of the future energy solutions.Among the different fuel cell types, the proton exchange membrane (PEM) fuel cell has shown great potential in mobile applications, due to its low operating temperature, solid-state electrolyte and compactness.This book pre

  10. Preparation of anion exchange membrane using polyvinyl chloride (PVC) for alkaline water electrolysis

    Energy Technology Data Exchange (ETDEWEB)

    Hwang, Gab-Jin; Bong, Soo-Yeon; Ryu, Cheol-Hwi [Hoseo University, Asan (Korea, Republic of); Lim, Soo-Gon [Energy and Machinery Korea Co., Ltd., Changwon (Korea, Republic of); Choi, Ho-Sang [Kyungil University, Gyeongsan (Korea, Republic of)

    2015-09-15

    An anion exchange membrane was prepared by the chloromethylation and the amination of polyvinyl chloride (PVC), as the base polymer. The membrane properties of the prepared anion exchange membrane, including ionic conductivity, ion exchange capacity, and water content were measured. The ionic conductivity of the prepared anion exchange membrane was in the range of 0.098x10{sup -2} -7.0x10{sup -2}S cm{sup -1}. The ranges of ion exchange capacity and water content were 1.9-3.7meq./g-dry-membrane and 35.1-63.1%, respectively. The chemical stability of the prepared anion exchange membrane was tested by soaking in 30 wt% KOH solution to determine its availability as a separator in the alkaline water electrolysis. The ionic conductivity during the chemical stability test largely did not change.

  11. Plate heat exchanger

    International Nuclear Information System (INIS)

    In a plate heat exchanger required to handle corrosive, toxic or radioactive fluids, wherein each plate has a peripheral recess or like formation adapted for receiving an elastomeric gasket, the plates are welded together in pairs by the method comprising the steps of inserting into the gasket recess of a first plate of said pair a metal packing piece and welding the second place (e.g. by a laser or electron beam weld running along the base of the recess) superimposing a second plate on to the first in contact with the packing piece and welding the second plate to the packing piece (e.g. by a laser or electron beam weld). The packing piece may be of hollow or solid cross section and is preferably of the same material (e.g. titanium or stainless steel) as the plates. In use a service fluid in heat exchange with the said corrosive etc. fluid is confined by peripheral and normally elastomeric gaskets. (author)

  12. Synthesis of Heat Exchanger Network Considering Multipass Exchangers

    Institute of Scientific and Technical Information of China (English)

    李绍军; 姚平经

    2001-01-01

    Many methods have been proposed for synthesis of heat exchanger networks in recent years, most of which consider single pass exchangers. In this study some evolutionary rules have been proposed for synthesis of multipass exchanger networks. The method is based on the heuristic that optimal networks should feature maximum energy recovery and have the minimum number of shells. The effectiveness of the developed evolutionary rules is demonstrated through some literature examples.

  13. Computing Properties Of Chemical Mixtures At Equilibrium

    Science.gov (United States)

    Mcbride, B. J.; Gordon, S.

    1995-01-01

    Scientists and engineers need data on chemical equilibrium compositions to calculate theoretical thermodynamic properties of chemical systems. Information essential in design and analysis of such equipment as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical-processing equipment. CET93 is general program that calculates chemical equilibrium compositions and properties of mixtures for any chemical system for which thermodynamic data are available. Includes thermodynamic data for more than 1,300 gaseous and condensed species and thermal-transport data for 151 gases. Written in FORTRAN 77.

  14. Study on actinoid isolation by antimonide ion exchanger

    Energy Technology Data Exchange (ETDEWEB)

    Tsuji, Masamichi [Tokyo Inst. of Tech. (Japan). Faculty of Science; Kubota, Masumitsu; Yamagishi, Isao

    1996-01-01

    To establish a containment of long-life nuclides and an effective reduction of waste volume is important to reduce the loadings on the natural environment. Chemical isolation of radioactive nuclides from wastes was attempted by using inorganic ion exchanger with high specificity and thermal stability. In this study, titanium antimonide was used as an ion exchanger to investigate the adsorption of trivalent metallic ions according to Kielland plot curves. When the ionic equivalent fraction (X-bar{sub M}) was around 0.005, Kielland plot curve of either of 3-valent metallic ions was bent, suggesting the exchanger had two different adsorption sites. The slope of the curve became smaller as an elevation of temperature. These results show that the ion radius was decreased resulting from partial elimination of the hydrated water of ion and thus, the steric conditions around the exchange site might be improved. (M.N.)

  15. Phosphorus-contained polycondensation type ion-exchange resins

    Directory of Open Access Journals (Sweden)

    Tulkun Tursunov

    2012-06-01

    Full Text Available This work describes synthesis and research of new polycondensation type phosphorus-contained ion-exchange polymers by phosphorylation of polymers received through the interaction of furfural (accessible and cheap product of hydrolytic and cotton scraping industry of Uzbekistan with benzyl bromide (chloride. Furfural and its derivatives possess high reactionary ability thanks to presence of carbonyl groups, and presence of a heterocyclic cycle gives to the received polymers high thermal and chemical stability. Polycondensation reaction kinetics of furfural and benzyl bromide, and phosphorylation reaction of the received benzyl bromide-furfural polymer were studied. Sorption, kinetic and thermo-chemical properties of received ion-exchange resins were studied using physico-chemical and chemical analyses to find out specific objects of practical application. Particularly, sorption and selective properties of received ion-exchange resins to ions of such metals as copper, nickel, calcium, magnesium, and uranyl ion were studied. Received results support the application of the investigated ion-exchange resins in processes of clearing of industrial and waste waters of hydrometallurgical manufactures.

  16. Inter- and intra-annular proton exchange in gaseous benzylbenzenium ions (protonated diphenylmethane)

    OpenAIRE

    Kuck, Dietmar; Bäther, Wolfgang

    1986-01-01

    Two distinct proton exchange reactions occur in metastable gaseous benzylbenzenium ions, generated by isobutane chemical ionization of diphenylmethane and four deuterium-labelled analogues. Whereas the proton ring-walk at the benzenium moiety is fast giving rise to a completely random intraannular proton exchange, the interannular proton exchange is surprisingly slow and competes with the elimination of benzene. A kinetic isotope effect of kH/kD= 5 has been determined for the interannular pro...

  17. Physical explosion analysis in heat exchanger network design

    Science.gov (United States)

    Pasha, M.; Zaini, D.; Shariff, A. M.

    2016-06-01

    The failure of shell and tube heat exchangers is being extensively experienced by the chemical process industries. This failure can create a loss of production for long time duration. Moreover, loss of containment through heat exchanger could potentially lead to a credible event such as fire, explosion and toxic release. There is a need to analyse the possible worst case effect originated from the loss of containment of the heat exchanger at the early design stage. Physical explosion analysis during the heat exchanger network design is presented in this work. Baker and Prugh explosion models are deployed for assessing the explosion effect. Microsoft Excel integrated with process design simulator through object linking and embedded (OLE) automation for this analysis. Aspen HYSYS V (8.0) used as a simulation platform in this work. A typical heat exchanger network of steam reforming and shift conversion process was presented as a case study. It is investigated from this analysis that overpressure generated from the physical explosion of each heat exchanger can be estimated in a more precise manner by using Prugh model. The present work could potentially assist the design engineer to identify the critical heat exchanger in the network at the preliminary design stage.

  18. Chemical networks*

    OpenAIRE

    Thi Wing-Fai

    2015-01-01

    This chapter discusses the fundamental ideas of how chemical networks are build, their strengths and limitations. The chemical reactions that occur in disks combine the cold phase reactions used to model cold molecular clouds with the hot chemistry applied to planetary atmosphere models. With a general understanding of the different types of reactions that can occur, one can proceed in building a network of chemical reactions and use it to explain the abundance of species seen in disks. One o...

  19. Dissociative charge exchange of H2+

    International Nuclear Information System (INIS)

    This thesis is devoted to molecular dissociation, in particular the dissociation of the hydrogen molecule H2 arising from electron capture of its ion H2+ in a collision. Thereby the important practical question how a chemical bond can be broken is implicitly addressed. This thesis opens (chapter I) with an overview of the available experimental approaches in molecular physics. Further the simple Demkov model for NRCE is described. In chapter II a novel experimental technique for measurements on dissociative processes is introduced which combines a high efficiency with a high energy resolution. A detailed description of the techniques applied in the detector, which has a high spatial and timing resolution with 30 μm and 350 psec FWHM respectively for the detection of one particle, is given in chapter III. A semi-classical theory for NRCE in the medium energy range between a diatomic molecular ion and an atom is developed in chapter IV. The experiments on dissociative charge exchange of H2+ with Ar, Mg, Na and Cs targets at keV energies are described in Chapter V. The predissociation of the c3PIsub(u)-state of H2 populated after charge exchange of H2 with several targets at keV energies; is the subject of chapter VI. In chapter VII, orientational oscillations in the cross section for charge exchange of H2+ with alkali targets are discussed. The last chapter deals with predissociation of highly excited states in H2. (Auth.)

  20. Diffusion-Exchange Weighted Imaging

    OpenAIRE

    Saadallah Ramadan

    2009-01-01

    A method has been developed whereby diffusion and exchange in micro cellular structures in the human brain are correlated to produce a new type of image contrast leading to determination of water exchange rates in vivo. The diffusion method relies on differential apparent diffusion coefficients as detectable nuclei exchange between adjacent compartments marked with different apparent diffusion coefficient values (e.g. intra- and extra-cellular compartments). A new pulse sequence was developed...

  1. The Portfolio Selection by Using Quadratic Programming Approach Case Study of Malaysia Stock Exchange

    OpenAIRE

    YOUSFAT, Ali

    2015-01-01

    This paper uses the quadratic approach to select the optimum portfolio of the Malaysian stovk exchange. This framework deals with ten biggest firms posted on the stock exchange during 2014. The result shows that the optimum portfolio includes 22 % of Axiata Group shares, 11% of Genting shares, 30 % of Petronas Chemicals shares, 1% of Sime Darbi shares and 36 % of Tenaga Nasional shares.

  2. Er~(3+)/Yb~(3+) Codoped Phosphate Glass for Ion-Exchanged Planar Waveguide Amplifiers

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    A novel Er3+/Yb3+ codoped phosphate glass was developed, which exhibited good chemical durability in molten salts and excellent spectroscopic properties. Preliminary results of ion exchange at different time and temperature, and with varying melt concentrations indicated that WM4 glass was suitable for ion-exchange experiments and there was no deterioration of surface quality.

  3. Global evaluation of ammonia bidirectional exchange and livestock diurnal variation schemes

    Science.gov (United States)

    Bidirectional air–surface exchange of ammonia (NH3) has been neglected in many air quality models. In this study, we implement the bidirectional exchange of NH3 in the GEOS-Chem global chemical transport model. We also introduce an updated diurnal variability scheme for NH3...

  4. The Radioecology Exchange

    Energy Technology Data Exchange (ETDEWEB)

    Barnett, Catherine L.; Beresford, Nicholas A.; Patel, Sabera; Wells, Claire; Howard, Brenda J. [NERC Centre for Ecology and Hydrology, CEH Lancaster, Lancaster Environment Centre, Library Av., Bailrigg, Lancaster, LA1 4AP (United Kingdom); Mora, Juan Carlos; Real, Almudena [Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas (CIEMAT), Avenida complutense 22, Madrid, 28040 (Spain); Beaugelin-Seiller, Karine; Gilbin, Rodolphe; Hinton, Thomas [IRSN-Institut de Radioprotection et de Surete Nucleaire, 31, Avenue de la Division Leclerc, 92260 Fontenay-Aux-Roses (France); Vesterbacka, Pia; Muikku, Maarit; Outola, Iisa [Radiation and Nuclear Safety Authority, P.O. Box 14, FI-00881 Helsinki (Finland); Skuterud, Lavrans; AlbumYtre-Eide, Martin [Norwegian Radiation Protection Authority, Grini Naeringspark 13, Oesteraas, 1332 (Norway); Bradshaw, Clare; Stark, Karolina; Jaeschke, Ben [Stockholms Universitet, Universitetsvaegen 10, Stockholm, 10691 (Sweden); Oughton, Deborah; Skipperud, Lindis [NMBU Norwegian University of Life Science P.O. Box 5003N-1432 Aas, Oslo (Norway); Vandenhove, Hildegarde; Vanhoudt, Nathalie [SCK.CEN, Studiecentrum voor Kernenergie/Centre d' Etude de l' Energie Nucleaire, Avenue Herrmann-Debroux 40, BE-1160 Brussels (Belgium); Willrodt, Christine; Steiner, Martin [Bundesamt fuer Strahlenschutz, Willy-Brandt-Strasse 5, 38226 Salzgitter (Germany)

    2014-07-01

    The Radioecology Exchange (www.radioecology-exchange.org) was created in 2011 under the EU FP7 STAR (Strategy for Allied Radioecology) network of excellence. The project aims to integrate the research efforts on radioecology of nine European organisations into a sustainable network. The web site (together with associated Twitter feeds and Facebook page) currently provides the gateway to project outputs and other on-line radiation protection and radioecological resources. In 2013, the EU FP7 COMET (Coordination and implementation of a pan-European instrument for radioecology) project commenced; it aims to strengthen research on the impact of radiation on man and the environment. COMET includes the STAR partners with the addition of one Japanese and two Ukrainian research institutes. As STAR and COMET interact closely together and with the European Radioecology Alliance (www.er-alliance.org/), the Radioecology Exchange will be modified to become an international 'hub' for information related to radioecology. Project specific information will be hosted on separate web sites www.star-radioecology.org and www.comet-radioecology.org. This paper will present an overview of the resources hosted on the Radioecology Exchange inviting other scientists to contribute. Highlighted aspects of the site include: Social media (News blog, Twitter, Facebook) - Items announcing project outputs, training courses, jobs, studentships etc. Virtual laboratory - Information which encourages integration through joint research and integrated use of data and sample materials. These pages will focus on three categories: (1) Methodological: descriptions and video clips of commonly used analytical methods and protocols and the procedures used in STAR and COMET; (2) Informative: databases made available by STAR/COMET partners together with details of sample archives held. Fact-sheets on radio-ecologically important radionuclides and 'topical descriptions' which show absorbed

  5. Heat exchanger repair

    International Nuclear Information System (INIS)

    There are two ways to rapir heater tubes in tubular heat exchangers, partial replacement of tubes and a technique called sleeving. In the former case, the defective tube section is cut out, removed, and replaced by a new section butt welded to the old piece of tube which remained in place. In the sleeving technique, a tube sleeve is slid into the defective tube and, after expansion, welded to the original tube. In this case, the welding technique employed is not laser welding, as is often maintained in the literature, but TIG pulsation welding. The results of preliminary tests and the qualification of both processes are outlined in the article; an account is given also of the replacement of the tube sections when repairing condensate coolers. (orig.)

  6. Cosmologies with Energy Exchange

    CERN Document Server

    Barrow, J D; Barrow, John D.

    2006-01-01

    We provide a simple mathematical description of the exchange of energy between two fluids in an expanding Friedmann universe with zero spatial curvature. The evolution can be reduced to a single non-linear differential equation which we solve in physically relevant cases and provide an analysis of all the possible evolutions. Particular power-law solutions exist for the expansion scale factor and are attractors at late times under particular conditions. We show how a number of problems studied in the literature, such as cosmological vacuum energy decay, particle annihilation, and the evolution of a population of evaporating black holes, correspond to simple particular cases of our model. In all cases we can determine the effects of the energy transfer on the expansion scale factor. We also consider the situation in the presence of anti-decaying fluids and so called phantom fluids which violate the dominant energy conditions.

  7. Redundancy of Exchangeable Estimators

    Directory of Open Access Journals (Sweden)

    Narayana P. Santhanam

    2014-10-01

    Full Text Available Exchangeable random partition processes are the basis for Bayesian approaches to statistical inference in large alphabet settings. On the other hand, the notion of the pattern of a sequence provides an information-theoretic framework for data compression in large alphabet scenarios. Because data compression and parameter estimation are intimately related, we study the redundancy of Bayes estimators coming from Poisson–Dirichlet priors (or “Chinese restaurant processes” and the Pitman–Yor prior. This provides an understanding of these estimators in the setting of unknown discrete alphabets from the perspective of universal compression. In particular, we identify relations between alphabet sizes and sample sizes where the redundancy is small, thereby characterizing useful regimes for these estimators.

  8. The Radioecology Exchange

    International Nuclear Information System (INIS)

    The Radioecology Exchange (www.radioecology-exchange.org) was created in 2011 under the EU FP7 STAR (Strategy for Allied Radioecology) network of excellence. The project aims to integrate the research efforts on radioecology of nine European organisations into a sustainable network. The web site (together with associated Twitter feeds and Facebook page) currently provides the gateway to project outputs and other on-line radiation protection and radioecological resources. In 2013, the EU FP7 COMET (Coordination and implementation of a pan-European instrument for radioecology) project commenced; it aims to strengthen research on the impact of radiation on man and the environment. COMET includes the STAR partners with the addition of one Japanese and two Ukrainian research institutes. As STAR and COMET interact closely together and with the European Radioecology Alliance (www.er-alliance.org/), the Radioecology Exchange will be modified to become an international 'hub' for information related to radioecology. Project specific information will be hosted on separate web sites www.star-radioecology.org and www.comet-radioecology.org. This paper will present an overview of the resources hosted on the Radioecology Exchange inviting other scientists to contribute. Highlighted aspects of the site include: Social media (News blog, Twitter, Facebook) - Items announcing project outputs, training courses, jobs, studentships etc. Virtual laboratory - Information which encourages integration through joint research and integrated use of data and sample materials. These pages will focus on three categories: (1) Methodological: descriptions and video clips of commonly used analytical methods and protocols and the procedures used in STAR and COMET; (2) Informative: databases made available by STAR/COMET partners together with details of sample archives held. Fact-sheets on radio-ecologically important radionuclides and 'topical descriptions' which show absorbed dose estimations for

  9. Hybrid Heat Exchangers

    Science.gov (United States)

    Tu, Jianping Gene; Shih, Wei

    2010-01-01

    A hybrid light-weight heat exchanger concept has been developed that uses high-conductivity carbon-carbon (C-C) composites as the heat-transfer fins and uses conventional high-temperature metals, such as Inconel, nickel, and titanium as the parting sheets to meet leakage and structural requirements. In order to maximize thermal conductivity, the majority of carbon fiber is aligned in the fin direction resulting in 300 W/m.K or higher conductivity in the fin directions. As a result of this fiber orientation, the coefficient of thermal expansion (CTE) of the C-C composite in both non-fiber directions matches well with the CTE of various high-temperature metal alloys. This allows the joining of fins and parting sheets by using high-temperature braze alloys.

  10. Asymmetric exchange in flocks

    CERN Document Server

    Dadhichi, Lokrshi Prawar; Maitra, Ananyo; Ramaswamy, Sriram

    2016-01-01

    As the constituents of a flock are polar, one expects a fore-aft asymmetry in their interactions. We show here that the resulting antisymmetric part of the "exchange coupling" between a bird and its neighbours, if large enough, destabilizes the flock through spontaneous turning of the birds. The same asymmetry also yields a natural mechanism for a difference between the speed of advection of information along the flock and the speed of the flock itself. We show that the absence of detailed balance, and not merely the breaking of Galilean invariance, is responsible for this difference. We delineate the conditions on parameters and wavenumber for the existence of the turning instability. Lastly we present an alternative perspective based on flow-alignment effects in an active liquid crystal with turning inertia in contact with a momentum sink.

  11. Data Exchange in Grid Workflow

    Institute of Scientific and Technical Information of China (English)

    ZENG Hongwei; MIAO Huaikou

    2006-01-01

    In existing web services-based workflow, data exchanging across the web services is centralized, the workflow engine intermediates at each step of the application sequence.However, many grid applications, especially data intensive scientific applications, require exchanging large amount of data across the grid services.Having a central workfiow engine relay the data between the services would results in a bottleneck in these cases.This paper proposes a data exchange model for individual grid workflow and multiworkflows composition respectively.The model enables direct communication for large amounts of data between two grid services.To enable data to exchange among multiple workflows, the bridge data service is used.

  12. Theoretical investigation of exchange bias

    Institute of Scientific and Technical Information of China (English)

    Xiong Zhi-Jie; Wang Huai-Yu; Ding Ze-Jun

    2007-01-01

    The exchange bias of bilayer magnetic films consisting of ferromagnetic (FM) and antiferromagnetic (AFM) layers in an uncompensated case is studied by use of the many-body Green's function method of quantum statistical theory.The effects of the layer thickness and temperature and the interfacial coupling strength on the exchange bias HE are investigated. The dependence of the exchange bias HE on the FM layer thickness and temperature is qualitatively in agreement with experimental results. When temperature varies, both the coercivity HC and HE decrease with the temperature increasing. For each FM thickness, there exists a least AFM thickness in which the exchange bias occurs,which is called pinning thickness.

  13. Mastering Microsoft Exchange Server 2013

    CERN Document Server

    Elfassy, David

    2013-01-01

    The bestselling guide to Exchange Server, fully updated for the newest version Microsoft Exchange Server 2013 is touted as a solution for lowering the total cost of ownership, whether deployed on-premises or in the cloud. Like the earlier editions, this comprehensive guide covers every aspect of installing, configuring, and managing this multifaceted collaboration system. It offers Windows systems administrators and consultants a complete tutorial and reference, ideal for anyone installing Exchange Server for the first time or those migrating from an earlier Exchange Server version.Microsoft

  14. STUDIES ON SYNTHESIS AND CHARACTER OF INORGANIC ION EXCHANGER TITANIUM PHOSPHATE—AMMONIUM TUNGSTOPHOSPHATE

    Institute of Scientific and Technical Information of China (English)

    YuXintian; SunZhaoxiang

    1998-01-01

    In this paper,a new complex inorganic ion exchanger Titanium Phosphate-Ammonium Tungstophosphate(abbreviated as Tip-AWP) was synthesized,whose exchange character and chemical structure were studied.This compound exhibits high exchange capacity and selectivity for Cs+,its exchange capacity accains 0.95 mmol/g in the medium of 0.1mol/L HNO3,and which almost doesn′t change in the 1AW imitated waste solution.There are no change in exchange capacity and structute after several times of exchanging,eluting,regenerating,which is of great importance to the separation and uptaking of radio-nuclides.Further more,this exchanger has good thermal and redioactive stability.

  15. Chemical sensors

    Science.gov (United States)

    Lowell, J.R. Jr.; Edlund, D.J.; Friesen, D.T.; Rayfield, G.W.

    1991-07-02

    Sensors responsive to small changes in the concentration of chemical species are disclosed. The sensors comprise a mechanochemically responsive polymeric film capable of expansion or contraction in response to a change in its chemical environment. They are operatively coupled to a transducer capable of directly converting the expansion or contraction to a measurable electrical response. 9 figures.

  16. Conceptualizations for cleaning OTEC heat exchangers

    Energy Technology Data Exchange (ETDEWEB)

    Rice, M.S.; Hagel, D.; Conn, A.F.

    1978-09-01

    A critical operating aspect of Ocean Thermal Energy Conversion (OTEC) plants is the maintenance of clean surfaces on the seawater-side of the heat exchangers. The objective of this program was to assess the state of the art of biofouling control techniques and to evaluate the potential of these existing methods for solving the biofouling problems in the OTEC system. The first task of the program involved an in-depth review and discussion of various fouling control methods including water treatment, surface conditioning, and cleaning techniques. The methods considered applicable to OTEC were identified. This volume summarizes the second task of the program. The compatibility of the various cleaning and fouling control techniques with the different proposed heat exchanger designs and materials are discussed. Also provided are conceptual illustrations for adapting and incorporating the methods into an OTEC power plant. These conceptual designs suggest means for overcoming some of the shortcomings of the techniques which are considered suitable, however, detailed designs of the modified systems are beyond the scope of this report. Chlorination, chemical cleaning, Amertap recirculating sponge rubber balls, and MAN flow-driven brushes are the methods considered applicable for tubular heat exchangers with seawater inside the tubes. Water jets are suggested for the open-cycle and the ''trombone'' (Applied Physics Laboratory) heat exchanger designs. Although none of the methods are immediately applicable to OTEC in their present configuration, in several cases only minor developmental efforts should produce designs which can satisfy the stringent OTEC cleanliness requirements. Further research and development appear warranted for a number of other methods which indicate promise for long-range applicability. Specific recommendations are included.

  17. Chemical Radioprotectors

    Directory of Open Access Journals (Sweden)

    S. N. Upadhyay

    2005-10-01

    Full Text Available Protection of biological systems against radiation damage is of paramount importance during accidental and unavoidable exposure to radiation. Several physico-chemical and biological factors collectively contribute to the damage caused by radiation and are, therefore, targets for developing radioprotectors. Work on the development of chemicals capable of protecting biological systemsfrom radiation damage was initiated nearly six decades ago with cysteine being the first molecule to be reported. Chemicals capable of scavenging free radicals, inducing oxygen depletion,antioxidants and modulators of immune response have been some of the radioprotectors extensively investigated with limited success. Mechanism of action of some chemical radioprotectors and their combinations have been elucidated, while further understanding is required in many instances. The present review elaborates on structure-activity relationship of some of the chemical radioprotectors, their evaluation, and assessment, limitation, and future prospects.

  18. QUESPOWR MRI: QUantification of Exchange as a function of Saturation Power On the Water Resonance.

    Science.gov (United States)

    Randtke, Edward A; Pagel, Mark D; Cárdenas-Rodríguez, Julio

    2016-09-01

    QUantification of Exchange as a function of Saturation Power On the Water Resonance (QUESPOWR) MRI is a new method that can estimate chemical exchange rates. This method acquires a series of OPARACHEE MRI acquisitions with a range of RF powers for the WALTZ16(∗) pulse train, which are applied on the water resonance. A QUESPOWR plot can be generated from the power dependence of the % water signal, which is similar to a QUESP plot that is generated from CEST MRI acquisition methods with RF saturation applied off-resonance from water. A QUESPOWR plot can be quantitatively analyzed using linear fitting methods to provide estimates of average chemical exchange rates. Analyses of the shapes of QUESPOWR plots can also be used to estimate relative differences in average chemical exchange rates and concentrations of biomolecules. The performance of QUESPOWR MRI was assessed via simulations, an in vitro study with iopamidol, and an in vivo study with a mouse model of mammary carcinoma. The results showed that QUESPOWR MRI is especially sensitive to chemical exchange between water and biomolecules that have intermediate to fast chemical exchange rates and chemical shifts that are close to water, which are notoriously difficult to assess with other CEST MRI methods. In addition, in vivo QUESPOWR MRI detected acidic tumor tissues relative to normal tissues that are pH-neutral, and therefore may be a new paradigm for tumor detection with MRI. PMID:27404128

  19. QUESPOWR MRI: QUantification of Exchange as a function of Saturation Power On the Water Resonance

    Science.gov (United States)

    Randtke, Edward A.; Pagel, Mark D.; Cárdenas-Rodríguez, Julio

    2016-09-01

    QUantification of Exchange as a function of Saturation Power On the Water Resonance (QUESPOWR) MRI is a new method that can estimate chemical exchange rates. This method acquires a series of OPARACHEE MRI acquisitions with a range of RF powers for the WALTZ16∗ pulse train, which are applied on the water resonance. A QUESPOWR plot can be generated from the power dependence of the % water signal, which is similar to a QUESP plot that is generated from CEST MRI acquisition methods with RF saturation applied off-resonance from water. A QUESPOWR plot can be quantitatively analyzed using linear fitting methods to provide estimates of average chemical exchange rates. Analyses of the shapes of QUESPOWR plots can also be used to estimate relative differences in average chemical exchange rates and concentrations of biomolecules. The performance of QUESPOWR MRI was assessed via simulations, an in vitro study with iopamidol, and an in vivo study with a mouse model of mammary carcinoma. The results showed that QUESPOWR MRI is especially sensitive to chemical exchange between water and biomolecules that have intermediate to fast chemical exchange rates and chemical shifts that are close to water, which are notoriously difficult to assess with other CEST MRI methods. In addition, in vivo QUESPOWR MRI detected acidic tumor tissues relative to normal tissues that are pH-neutral, and therefore may be a new paradigm for tumor detection with MRI.

  20. Ion exchange materials, method of forming ion exchange materials, and methods of treating liquids

    Science.gov (United States)

    Wertsching, Alan K.; Peterson, Eric S.; Wey, John E.

    2007-12-25

    The invention includes an ion affinity material having an organic component which is sulfonated and which is chemically bonded to an inorganic substrate component. The invention includes a method of forming a metal binding material. A solid support material comprising surface oxide groups is provided and an organic component having at least one alkyl halide is covalently linked to at least some of the surface oxide groups to form a modified support material. The at least one alkyl halide is subsequently converted into an alkyl sulfonate. The invention further includes a method and system for extracting ions from a liquid. An ion exchange material having a sulfonated alkyl silane component covalently bonded to a metal oxide support material is provided and a liquid is exposed to the ion exchange material.

  1. Educators Exchange: A Program Evaluation.

    Science.gov (United States)

    Armstrong, William B.

    The Educators Exchange Program (EEP) was established under a training and educational exchange agreement reached by California's San Diego Community College District (SDCCD) and the republic of Mexico. In the program, the District provided a 4-week technological training program to faculty at Centros de Capacitacion Tecnologica Industrial…

  2. Electronic trading on futures exchanges

    OpenAIRE

    Asani Sarkar; Michelle Tozzi

    1998-01-01

    Although the open outcry method is still the best way to trade highly active contracts on futures exchanges, electronic systems can improve the efficiency and cost effectiveness of trading some types of futures and options. In recent years, the volume of electronic trades on futures exchanges has more than doubled, and it should continue to grow rapidly.

  3. Heat exchanger leakage problem location

    Directory of Open Access Journals (Sweden)

    Jícha Miroslav

    2012-04-01

    Full Text Available Recent compact heat exchangers are very often assembled from numerous parts joined together to separate heat transfer fluids and to form the required heat exchanger arrangement. Therefore, the leak tightness is very important property of the compact heat exchangers. Although, the compact heat exchangers have been produced for many years, there are still technological problems associated with manufacturing of the ideal connection between the individual parts, mainly encountered with special purpose heat exchangers, e.g. gas turbine recuperators. This paper describes a procedure used to identify the leakage location inside the prime surface gas turbine recuperator. For this purpose, an analytical model of the leaky gas turbine recuperator was created to assess its performance. The results obtained are compared with the experimental data which were acquired during the recuperator thermal performance analysis. The differences between these two data sets are used to indicate possible leakage areas.

  4. Heat exchanger leakage problem location

    Science.gov (United States)

    Hejčík, Jiří; Jícha, Miroslav

    2012-04-01

    Recent compact heat exchangers are very often assembled from numerous parts joined together to separate heat transfer fluids and to form the required heat exchanger arrangement. Therefore, the leak tightness is very important property of the compact heat exchangers. Although, the compact heat exchangers have been produced for many years, there are still technological problems associated with manufacturing of the ideal connection between the individual parts, mainly encountered with special purpose heat exchangers, e.g. gas turbine recuperators. This paper describes a procedure used to identify the leakage location inside the prime surface gas turbine recuperator. For this purpose, an analytical model of the leaky gas turbine recuperator was created to assess its performance. The results obtained are compared with the experimental data which were acquired during the recuperator thermal performance analysis. The differences between these two data sets are used to indicate possible leakage areas.

  5. Digoxin elimination by exchange transfusion.

    Science.gov (United States)

    Rosegger, H; Zach, M; Gleispach, H; Beitzke, A

    1977-02-21

    The report covers four cases presenting simultaneous indications for digitalisation and exchange transfusions. Intravenous administration of digoxin was followed: 1. by monitoring of the behaviour of the plasma digoxin level; 2. by determination of the total amount of glycoside eliminated by the blood exchange. Particular attention was paid to the effect of the delay between injection and exchange transfusion on the amount of digoxin eliminated. All four cases showed moderate falls in plasma levels. The amounts of digoxin eliminated by exchange transfusion were in reverse relationship to the delay between administration of digoxin and the blood exchange. At no time did the eliminated fraction exceed 5% of the total amount present in the body. PMID:837948

  6. High Temperature Heat Exchanger Project

    Energy Technology Data Exchange (ETDEWEB)

    Anthony E. Hechanova, Ph.D.

    2008-09-30

    The UNLV Research Foundation assembled a research consortium for high temperature heat exchanger design and materials compatibility and performance comprised of university and private industry partners under the auspices of the US DOE-NE Nuclear Hydrogen Initiative in October 2003. The objectives of the consortium were to conduct investigations of candidate materials for high temperature heat exchanger componets in hydrogen production processes and design and perform prototypical testing of heat exchangers. The initial research of the consortium focused on the intermediate heat exchanger (located between the nuclear reactor and hydrogen production plan) and the components for the hydrogen iodine decomposition process and sulfuric acid decomposition process. These heat exchanger components were deemed the most challenging from a materials performance and compatibility perspective

  7. In silico identification of anthropogenic chemicals as ligands of zebrafish sex hormone binding globulin

    International Nuclear Information System (INIS)

    Anthropogenic compounds with the capacity to interact with the steroid-binding site of sex hormone binding globulin (SHBG) pose health risks to humans and other vertebrates including fish. Building on studies of human SHBG, we have applied in silico drug discovery methods to identify potential binders for SHBG in zebrafish (Danio rerio) as a model aquatic organism. Computational methods, including; homology modeling, molecular dynamics simulations, virtual screening, and 3D QSAR analysis, successfully identified 6 non-steroidal substances from the ZINC chemical database that bind to zebrafish SHBG (zfSHBG) with low-micromolar to nanomolar affinities, as determined by a competitive ligand-binding assay. We also screened 80,000 commercial substances listed by the European Chemicals Bureau and Environment Canada, and 6 non-steroidal hits from this in silico screen were tested experimentally for zfSHBG binding. All 6 of these compounds displaced the [3H]5α-dihydrotestosterone used as labeled ligand in the zfSHBG screening assay when tested at a 33 μM concentration, and 3 of them (hexestrol, 4-tert-octylcatechol, and dihydrobenzo(a)pyren-7(8H)-one) bind to zfSHBG in the micromolar range. The study demonstrates the feasibility of large-scale in silico screening of anthropogenic compounds that may disrupt or highjack functionally important protein:ligand interactions. Such studies could increase the awareness of hazards posed by existing commercial chemicals at relatively low cost

  8. Tacrolimus alleviates acute liver graft rejection by inhibiting glucocorticoid-induced tumor necrosis factor-related protein ligand in rats%他克莫司通过抑制GITRL减轻大鼠肝移植排斥反应的研究

    Institute of Scientific and Technical Information of China (English)

    魏思东; 龚建平; 李金政; 黄中荣

    2011-01-01

    目的 探讨他克莫司(FK506)抑制大鼠肝移植排除反应中的作用机制。方法建立大鼠原位肝移植模型,分为3组。耐受组为Brown Norway (BN)到Lewis肝移植;排斥组为Lewis到BN肝移植;他克莫司(FK506)组在建立排斥模型基础上于术后注射FK506。术后7d检测肝组织病理改变及糖皮质激素诱导的肿瘤坏死因子相关蛋白配体(GITRL)的表达、Kupffer细胞GITRL的表达及细胞因子的改变。结果与耐受组比较,排斥组肝脏及kupffer细胞中GITRL表达升高,采用FK506后,降低了GITRL表达(P<0.05)。与耐受组比较,排斥组血清及kupffer细胞中IFN-γ表达升高,IL-10降低(P<0.05),而在FK506组,与排斥组比较,血清及kupffer细胞中IFN-γ表达降低,IL-10表达升高(P<0.05)。结论FK506能减轻大鼠肝移植后的急性排斥反应,其机制与降低GITRL的表达有关。%Objective To investigate the mechanism underlying the inhibitory effect of tacrolimus (FK506) against acute liver graft rejection. Methods Rat models of orthotopic liver transplantation were divided into 3 groups, namely the tolerance group with Brown Norway (BN) rats as the donors and Lewis rats as the recipients, rejection group with Lewis rats as donors and BN rats as recipients, and FK506 group with the same donor-recipient pair as in the rejection group and FK506 treatment. The recipients were sacrificed 7 days after the transplantation, and the hepatic histology, cytokine levels, and glucocorticoid-induced tumor necrosis factor-related protein ligand (GITRL) expression in the liver and Kupffer cells were observed and detected. Results Compared with the tolerance group, the rejection group showed increased GITRL expressions in the liver and Kupffer cells (PO.05), which was significantly lowered by FK506 treatment (PO.05). Acute liver graft rejection caused significantly elevated interferon-y (IFN-y) levels and decreased interieukin-10 (IL-10) levels in the plasma

  9. Hazardous Chemicals

    Centers for Disease Control (CDC) Podcasts

    2007-04-10

    Chemicals are a part of our daily lives, providing many products and modern conveniences. With more than three decades of experience, The Centers for Disease Control and Prevention (CDC) has been in the forefront of efforts to protect and assess people's exposure to environmental and hazardous chemicals. This report provides information about hazardous chemicals and useful tips on how to protect you and your family from harmful exposure.  Created: 4/10/2007 by CDC National Center for Environmental Health.   Date Released: 4/13/2007.

  10. Energy-Exchange Project

    Energy Technology Data Exchange (ETDEWEB)

    1982-04-01

    The purpose of the study was to determine what energy savings can be achieved by coordinating the resources and requirements of two facilities, the 26th Ward Water Pollution Control Plant (WPCP) and a housing development named Starrett City with its own total energy system. It was determined that three energy exchange options were economically and technically feasible. These include: the transfer of digester gas produced at the 26th Ward to the boilers at the Starrett City's total energy plant (TEP); the transfer of hot water heated at the TEP to the 26th Ward for space and process heating; and the transfer of coal effluent waste water from the 26th Ward to the condenser cooling systems at the TEP. Technical information is presented to support the findings. The report addresses those tasks of the statement of work dedicated to data acquisition, analysis, and energy conservation strategies internal to the Starrett City TEP and the community it supplies as well as to the 26th Ward WPCP. (MCW)

  11. Electrically switched ion exchange

    Energy Technology Data Exchange (ETDEWEB)

    Lilga, M.A. [Pacific Northwest National Lab., Richland, WA (United States); Schwartz, D.T.; Genders, D.

    1997-10-01

    A variety of waste types containing radioactive {sup 137}Cs are found throughout the DOE complex. These waste types include water in reactor cooling basins, radioactive high-level waste (HLW) in underground storage tanks, and groundwater. Safety and regulatory requirements and economics require the removal of radiocesium before these wastes can be permanently disposed of. Electrically Switched Ion Exchange (ESIX) is an approach for radioactive cesium separation that combines IX and electrochemistry to provide a selective, reversible, and economic separation method that also produces little or no secondary waste. In the ESIX process, an electroactive IX film is deposited electrochemically onto a high-surface area electrode, and ion uptake and elution are controlled directly by modulating the potential of the film. For cesium, the electroactive films under investigation are ferrocyanides, which are well known to have high selectivities for cesium in concentrated sodium solutions. When a cathode potential is applied to the film, Fe{sup +3} is reduced to the Fe{sup +2} state, and a cation must be intercalated into the film to maintain charge neutrality (i.e., Cs{sup +} is loaded). Conversely, if an anodic potential is applied, a cation must be released from the film (i.e., Cs{sup +} is unloaded). Therefore, to load the film with cesium, the film is simply reduced; to unload cesium, the film is oxidized.

  12. The influence of gold(i) on the mechanism of thiolate, disulfide exchange.

    Science.gov (United States)

    Garusinghe, Gamage S P; Bessey, S Max; Bruce, Alice E; Bruce, Mitchell R M

    2016-07-28

    The mechanism of gold(i)-thiolate, disulfide exchange was investigated by using initial-rate kinetic studies, 2D ((1)H-(1)H) ROESY NMR spectroscopy, and electrochemical/chemical techniques. The rate law for exchange is overall second order, first order in gold(i)-thiolate and disulfide. 2D NMR experiments show evidence of association between gold(i)-thiolate and disulfide. Electrochemical/chemical investigations do not show evidence of free thiolate and are consistent with a mechanism involving formation of a [Au-S, S-S], four-centered metallacycle intermediate during gold(i)-thiolate, disulfide exchange. PMID:27353236

  13. Some extra-high capacity heat exchangers of special design

    International Nuclear Information System (INIS)

    Recent technical advances in developing high-capacity power generating equipment, in using new heat transfer media, in seawater desalination, and in chemical processing require the development of higher unit-capacity heat exchangers. Up-to-date solutions illustrating the progress made in the development of such heat exchangers is discussed and suggestions are made which may be of interest in this field. Specific heat transfer systems discussed include systems for air-cooled condensing power plants, multiple reheating cycles for steam turbines, and systems using liquid lead as the transfer medium. (U.S.)

  14. Performance of Helical Coil Heat Recovery Exchanger using Nanofluid as Coolant

    Directory of Open Access Journals (Sweden)

    Navid Bozorgan

    2015-07-01

    Full Text Available Nanofluids are expected to be a promising coolant condidate in chemical processes for heat transfer system size reduction. This paper focuses on reducing the number of turns in a helical coil heat recovery exchanger with a given heat exchange capacity in a biomass heating plant using γ-Al2O3/n-decane nanofluid as coolant. The nanofluid flows through the tubes and the hot n-hexane flows through the shell. The numerical results show that using nanofluid as coolant in a helical coil heat exchanger can reduce the manufacturing cost of the heat exchanger and pumping power by reducing the number of turns of the coil.

  15. Reillex/trademark/ HPQ: A new, macroporous polyvinylpyridine resin for separating plutonium using nitrate anion exchange

    International Nuclear Information System (INIS)

    Anion exchange in nitric acid is the major aqueous process used to recover and purify plutonium from impure scrap materials. Most strong-base anion exchange resins incorporate a styrene-divinylbenzene copolymer. A newly available, macroporous anion exchange resin based on a copolymer of 1-methyl-4-vinylpyridine and divinylbenzene has been evaluated. Comparative data for Pu(IV) sorption kinetics and capacity are presented for this new resin and two other commonly used anion exchange resins. The new resin offers high capacity and rapid sorption kinetics for Pu(IV) from nitric acid, as well as greater stability to chemical and radiolytic degradation. 8 refs., 12 figs

  16. MODELING RESULTS FROM CESIUM ION EXCHANGE PROCESSING WITH SPHERICAL RESINS

    Energy Technology Data Exchange (ETDEWEB)

    Nash, C.; Hang, T.; Aleman, S.

    2011-01-03

    Ion exchange modeling was conducted at the Savannah River National Laboratory to compare the performance of two organic resins in support of Small Column Ion Exchange (SCIX). In-tank ion exchange (IX) columns are being considered for cesium removal at Hanford and the Savannah River Site (SRS). The spherical forms of resorcinol formaldehyde ion exchange resin (sRF) as well as a hypothetical spherical SuperLig{reg_sign} 644 (SL644) are evaluated for decontamination of dissolved saltcake wastes (supernates). Both SuperLig{reg_sign} and resorcinol formaldehyde resin beds can exhibit hydraulic problems in their granular (nonspherical) forms. SRS waste is generally lower in potassium and organic components than Hanford waste. Using VERSE-LC Version 7.8 along with the cesium Freundlich/Langmuir isotherms to simulate the waste decontamination in ion exchange columns, spherical SL644 was found to reduce column cycling by 50% for high-potassium supernates, but sRF performed equally well for the lowest-potassium feeds. Reduced cycling results in reduction of nitric acid (resin elution) and sodium addition (resin regeneration), therefore, significantly reducing life-cycle operational costs. These findings motivate the development of a spherical form of SL644. This work demonstrates the versatility of the ion exchange modeling to study the effects of resin characteristics on processing cycles, rates, and cold chemical consumption. The value of a resin with increased selectivity for cesium over potassium can be assessed for further development.

  17. Asynchronous replica exchange software for grid and heterogeneous computing

    Science.gov (United States)

    Gallicchio, Emilio; Xia, Junchao; Flynn, William F.; Zhang, Baofeng; Samlalsingh, Sade; Mentes, Ahmet; Levy, Ronald M.

    2015-11-01

    Parallel replica exchange sampling is an extended ensemble technique often used to accelerate the exploration of the conformational ensemble of atomistic molecular simulations of chemical systems. Inter-process communication and coordination requirements have historically discouraged the deployment of replica exchange on distributed and heterogeneous resources. Here we describe the architecture of a software (named ASyncRE) for performing asynchronous replica exchange molecular simulations on volunteered computing grids and heterogeneous high performance clusters. The asynchronous replica exchange algorithm on which the software is based avoids centralized synchronization steps and the need for direct communication between remote processes. It allows molecular dynamics threads to progress at different rates and enables parameter exchanges among arbitrary sets of replicas independently from other replicas. ASyncRE is written in Python following a modular design conducive to extensions to various replica exchange schemes and molecular dynamics engines. Applications of the software for the modeling of association equilibria of supramolecular and macromolecular complexes on BOINC campus computational grids and on the CPU/MIC heterogeneous hardware of the XSEDE Stampede supercomputer are illustrated. They show the ability of ASyncRE to utilize large grids of desktop computers running the Windows, MacOS, and/or Linux operating systems as well as collections of high performance heterogeneous hardware devices.

  18. Exchange transfusion for severe malaria: A comparison of red cell exchange with whole blood exchange

    Directory of Open Access Journals (Sweden)

    Udani S

    2003-01-01

    Full Text Available Aim: To compare exchange transfusions done for severe malaria using the traditional whole blood exchange method with therapeutic red cell exchange (TREX done using a Cobe spectra cell separator. Methods: 6 children with acute, severe malaria and parasitic infestation rates (IR >50% with multi organ failure, were subjected to exchange transfusions. 3 had whole blood single volume exchanges and 3 had TREX using the Cobe-Spectra cell separator. The two groups were compared for difficulties encountered, time taken, complications, quantity of blood products used, metabolic and hematological derangements and fall in IR. Results: The TREX took less time per 100 ml of blood exchanged, resulted in a 24% more efficient decrease in the IR and required less donor plasma. 3/3 tolerated the TREX well whereas one child had complications of hypocalcemia and acidosis with the whole blood exchange. The rise in hemoglobin/hematocrit was comparable in both and the platelet count was not significantly altered in either group. There was no significant alteration in the DIC profile in either group. All 6 children recovered within comparable time frames. Conclusion: The TREX was safer, more efficacious and less time consuming. This procedure is recommended whenever available for red cell exchange in malaria.

  19. Chemical Peels

    Science.gov (United States)

    ... pills, who subsequently become pregnant or have a history of brownish facial discoloration. Scarring Reactivation of cold sores What can I expect after having a chemical peel? All peels require some follow-up care: ...

  20. Unnecessary Chemicals

    Science.gov (United States)

    Johnson, Anita

    1978-01-01

    Discusses the health hazards resulting from chemical additions of many common products such as cough syrups, food dyes, and cosmetics. Steps being taken to protect consumers from these health hazards are included. (MDR)

  1. Quantification of protein backbone hydrogen-deuterium exchange rates by solid state NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lopez del Amo, Juan-Miguel; Fink, Uwe; Reif, Bernd, E-mail: reif@tum.d [Leibniz-Institut fuer Molekulare Pharmakologie (FMP) (Germany)

    2010-12-15

    We present the quantification of backbone amide hydrogen-deuterium exchange rates (HDX) for immobilized proteins. The experiments make use of the deuterium isotope effect on the amide nitrogen chemical shift, as well as on proton dilution by deuteration. We find that backbone amides in the microcrystalline {alpha}-spectrin SH3 domain exchange rather slowly with the solvent (with exchange rates negligible within the individual {sup 15}N-T{sub 1} timescales). We observed chemical exchange for 6 residues with HDX exchange rates in the range from 0.2 to 5 s{sup -1}. Backbone amide {sup 15}N longitudinal relaxation times that we determined previously are not significantly affected for most residues, yielding no systematic artifacts upon quantification of backbone dynamics (Chevelkov et al. 2008b). Significant exchange was observed for the backbone amides of R21, S36 and K60, as well as for the sidechain amides of N38, N35 and for W41{epsilon}. These residues could not be fit in our previous motional analysis, demonstrating that amide proton chemical exchange needs to be considered in the analysis of protein dynamics in the solid-state, in case D{sub 2}O is employed as a solvent for sample preparation. Due to the intrinsically long {sup 15}N relaxation times in the solid-state, the approach proposed here can expand the range of accessible HDX rates in the intermediate regime that is not accessible so far with exchange quench and MEXICO type experiments.

  2. Materials for gasifier heat exchangers

    Energy Technology Data Exchange (ETDEWEB)

    Kilgallon, P.; Simms, N.J.; Norton, J.F.; Oakey, J.E. [Power Generation Technology Centre, Cranfield Univ. (United Kingdom)

    2002-07-01

    Gasification systems were originally developed to be fired on coal, but there is now interest in co-firing coal with waste or biomass or using low-grade coals and heavy fuel oils in order to reduce environmental impact and fuel costs. All gasification technologies require a heat exchanger between the gasifier and the gas cleaning system. However, gasifier hot gas path environments are potentially very aggressive for materials both during plant operation and downtime periods. The potential corrosive effects of deposits formed on coal-fired and co-fired gasifier heat exchangers in ABGC and IGCC systems have been assessed. Data on the formation of deposits on gasifier heat exchangers have been gathered and a literature survey of downtime corrosion testing relating to gasifier heat exchangers carried out. Laboratory studies have been carried out to investigate the potential response of current and candidate gasifier heat exchanger materials (such as Alloy 800 and Sanicro 28) to such deposits. Electrochemical tests in aqueous solutions are being used to give a ranking of the materials in typical environments anticipated for ABGC and IGCC heat exchangers. A modified EPRI downtime corrosion test has been employed which involves exposing candidate materials covered with a simulated deposit to a humid atmosphere. Preliminary results from baseline tests are given. This work is leading towards the identification of combinations of fuels, operating conditions and materials that could produce rapid heat exchanger failures due to interactions with the deposits formed during operation. (orig.)

  3. Chemical shift imprint of intersubunit communication in a symmetric homodimer.

    Science.gov (United States)

    Falk, Bradley T; Sapienza, Paul J; Lee, Andrew L

    2016-08-23

    Allosteric communication is critical for protein function and cellular homeostasis, and it can be exploited as a strategy for drug design. However, unlike many protein-ligand interactions, the structural basis for the long-range communication that underlies allostery is not well understood. This lack of understanding is most evident in the case of classical allostery, in which a binding event in one protomer is sensed by a second symmetric protomer. A primary reason why study of interdomain signaling is challenging in oligomeric proteins is the difficulty in characterizing intermediate, singly bound species. Here, we use an NMR approach to isolate and characterize a singly ligated state ("lig1") of a homodimeric enzyme that is otherwise obscured by rapid exchange with apo and saturated forms. Mixed labeled dimers were prepared that simultaneously permit full population of the lig1 state and isotopic labeling of either protomer. Direct visualization of peaks from lig1 yielded site-specific ligand-state multiplets that provide a convenient format for assessing mechanisms of intersubunit communication from a variety of NMR measurements. We demonstrate this approach on thymidylate synthase from Escherichia coli, a homodimeric enzyme known to be half-the-sites reactive. Resolving the dUMP1 state shows that active site communication occurs not upon the first dUMP binding, but upon the second. Surprisingly, for many sites, dUMP1 peaks are found beyond the limits set by apo and dUMP2 peaks, indicating that binding the first dUMP pushes the enzyme ensemble to further conformational extremes than the apo or saturated forms. The approach used here should be generally applicable to homodimers. PMID:27466406

  4. Effect of polyamine reagents on exchange capacity in ion exchangers

    Science.gov (United States)

    Petrova, T. I.; Dyachenko, F. V.; Bogatyreva, Yu. V.; Borodastov, A. K.; Ershova, I. S.

    2016-05-01

    Effect of compounds involved in complex reagents is described using Helamin 906H reagent as an example. The working exchange capacity of KU-2-8chs cation exchanger in hydrogen form and Amberlite IRA 900Cl anion exchanger in OH form remained almost unchanged when they were used repeatedly to purify water that contained Helamin 906H reagent; in addition, this capacity was the same upon filtration of water that did not contain this reagent. Leakage of total organic carbon was observed earlier than that of calcium ions upon filtration of the solution through the cation exchanger layer. The test results obtained in industrial conditions indicated that using H-OH filters to purify turbine condensate enables the decrease of the concentration of organic and other impurities therein.

  5. Custom, contract, and kidney exchange.

    Science.gov (United States)

    Healy, Kieran; Krawiec, Kimberly D

    2012-01-01

    In this Essay, we examine a case in which the organizational and logistical demands of a novel form of organ exchange (the nonsimultaneous, extended, altruistic donor (NEAD) chain) do not map cleanly onto standard cultural schemas for either market or gift exchange, resulting in sociological ambiguity and legal uncertainty. In some ways, a NEAD chain resembles a form of generalized exchange, an ancient and widespread instance of the norm of reciprocity that can be thought of simply as the obligation to “pay it forward” rather than the obligation to reciprocate directly with the original giver. At the same time, a NEAD chain resembles a string of promises and commitments to deliver something in exchange for some valuable consideration--that is, a series of contracts. Neither of these salient "social imaginaries" of exchange--gift giving or formal contract--perfectly meets the practical demands of the NEAD system. As a result, neither contract nor generalized exchange drives the practice of NEAD chains. Rather, the majority of actual exchanges still resemble a simpler form of exchange: direct, simultaneous exchange between parties with no time delay or opportunity to back out. If NEAD chains are to reach their full promise for large-scale, nonsimultaneous organ transfer, legal uncertainties and sociological ambiguities must be finessed, both in the practices of the coordinating agencies and in the minds of NEAD-chain participants. This might happen either through the further elaboration of gift-like language and practices, or through a creative use of the cultural form and motivational vocabulary, but not necessarily the legal and institutional machinery, of contract.

  6. Heat exchanger using graphite foam

    Science.gov (United States)

    Campagna, Michael Joseph; Callas, James John

    2012-09-25

    A heat exchanger is disclosed. The heat exchanger may have an inlet configured to receive a first fluid and an outlet configured to discharge the first fluid. The heat exchanger may further have at least one passageway configured to conduct the first fluid from the inlet to the outlet. The at least one passageway may be composed of a graphite foam and a layer of graphite material on the exterior of the graphite foam. The layer of graphite material may form at least a partial barrier between the first fluid and a second fluid external to the at least one passageway.

  7. HEAT EXCHANGERS IN SEWAGE PIPES

    OpenAIRE

    Podobeková, Veronika; Peráčková, Jana

    2014-01-01

    The article discusses utilization of heat from waste water in sewage. During the year, temperature of water in sewage ranges between 10 °C and 20 °C and the heat from sewage could be used for heating, cooling and hot water preparation in building. The heat is extracted through a transfer surface area of the heat exchanger into the heat pump, which is able to utilize the low–potential energy. Different design and types of the heat exchangers in sewage are dealt with: heat exchangers embedded i...

  8. Use of the neutron diffraction - H/D exchange technique to determine the conformational dynamics of trypsin

    International Nuclear Information System (INIS)

    Reported here are studies analyzing the extent and nature of the inherent conformational fluctuations in trypsin by neutron diffraction - hydrogen exchange techniques. The pattern of exchange investigates systematic relationships between exchangeable sites and the structural and chemical properties of the molecule. Our findings that pH 7, 200 and 1 year of soaking all sites of trypsin are fully exchanged except those which are especially well protected by the structure. Essentially all the sites in which the peptide hydrogens are bonded directly to water molecules - either in the bulk solvent regions or in interior clusters - are fully exchanged. 41 references, 10 figures

  9. Counterflow Regolith Heat Exchanger Project

    Data.gov (United States)

    National Aeronautics and Space Administration — The counterflow regolith heat exchanger (CoRHE) is a device that transfers heat from hot regolith to cold regolith. The CoRHE is essentially a tube-in-tube heat...

  10. Value Appropriation in Business Exchange

    DEFF Research Database (Denmark)

    Ellegaard, Chris; Medlin, Christopher J.; Geersbro, Jens

    2014-01-01

    value creation. Originality/value – To the authors’ knowledge, this paper represents the first attempt at reviewing the management literature on value appropriation in business exchange. The authors provide overview, details, comparisons, and frame a research agenda as a first step towards establishing......Purpose – Value appropriation is a central, yet neglected aspect in business exchange research. The purpose of the paper is to generate an overview of research on active value appropriation in business exchange and provide the foundation for further research into value appropriation, as well...... diverse understandings of the value appropriation process and emphasize different mechanisms and outcomes of value appropriation. Research limitations/implications – Based on the literature comparison and discussion, in combination with inspiration from alternative business exchange literature...

  11. Yuan Exchange Rate 'Properly Adjusted'

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

      The currency exchange rate was "properly adjusted" this year and takes into account effects on the country's neighbors and the world, Premier Wen Jiabao said at a regional meeting in Malaysia.……

  12. Mass exchange processes with input

    International Nuclear Information System (INIS)

    We investigate a system of interacting clusters evolving through mass exchange and supplemented by input of small clusters. Three possibilities depending on the rate of exchange generically occur when input is homogeneous: continuous growth, gelation, and instantaneous gelation. We mostly study the growth regime using scaling methods. An exchange process with reaction rates equal to the product of reactant masses admits an exact solution which allows us to justify the validity of scaling approaches in this special case. We also investigate exchange processes with a localized input. We show that if the diffusion coefficients are mass-independent, the cluster mass distribution becomes stationary and develops an algebraic tail far away from the source. (paper)

  13. VLER Health Exchange by Area

    Data.gov (United States)

    Department of Veterans Affairs — “Connect Your Docs” through the Virtual Lifetime Electronic Record (VLER) Health Exchange program. This program gives VA and community health care providers secure...

  14. Production, safety, exchange, and risk

    OpenAIRE

    Hausken, Kjell

    2011-01-01

    Two agents convert resources into safety investment and production while exchanging goods voluntarily. Safety investment ensures reduction of costly risk. High unit cost of safety effort reduces both productive effort and safety effort, which reduces income.

  15. Pu Anion Exchange Process Intensification

    Energy Technology Data Exchange (ETDEWEB)

    Taylor-Pashow, K. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-10-08

    This project seeks to improve the efficiency of the plutonium anion-exchange process for purifying Pu through the development of alternate ion-exchange media. The objective of the project in FY15 was to develop and test a porous foam monolith material that could serve as a replacement for the current anion-exchange resin, Reillex® HPQ, used at the Savannah River Site (SRS) for purifying Pu. The new material provides advantages in efficiency over the current resin by the elimination of diffusive mass transport through large granular resin beads. By replacing the large resin beads with a porous foam there is much more efficient contact between the Pu solution and the anion-exchange sites present on the material. Several samples of a polystyrene based foam grafted with poly(4-vinylpyridine) were prepared and the Pu sorption was tested in batch contact tests.

  16. Exchange couplings in magnetic films

    Institute of Scientific and Technical Information of China (English)

    Liu Wei; Liu Xiong-Hua; Cui Wei-Bin; Gong Wen-Jie; Zhang Zhi-Dong

    2013-01-01

    Recent advances in the study of exchange couplings in magnetic films are introduced.To provide a comprehensive understanding of exchange coupling,we have designed different bilayers,trilayers and multilayers,such as anisotropic hard/soft-magnetic multilayer films,ferromagnetic/antiferromagnetic/ferromagnetic trilayers,[Pt/Co]/NiFe/NiO heterostructures,Co/NiO and Co/NiO/Fe trilayers on an anodic aluminum oxide (AAO) template.The exchange-coupling interaction between soft-and hard-magnetic phases,interlayer and interfacial exchange couplings and magnetic and magnetotransport properties in these magnetic films have been investigated in detail by adjusting the magnetic anisotropy of ferromagnetic layers and by changing the thickness of the spacer layer,ferromagnetic layer,and antiferromagnetic layer.Some particular physical phenomena have been observed and explained.

  17. Compact heat exchangers modeling: Condensation

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Cascales, J.R.; Vera-Garcia, F. [Technical University of Cartagena, Thermal and Fluid Engineering Department, C/Dr. Fleming, s/n 30202 Cartagena, Murcia (Spain); Gonzalvez-Macia, J.; Corberan-Salvador, J.M. [Technical University of Valencia, Applied Thermodynamic Department, Valencia (Spain); Johnson, M.W.; Kohler, G.T. [Modine Manufacturing Company, Commercial Products Group, Racine, WI (United States)

    2010-01-15

    A model for the analysis of compact heat exchangers working as either evaporators or condensers is presented. This paper will focus exclusively on condensation modeling. The model is based on cell discretization of the heat exchanger in such a way that cells are analyzed following the path imposed by the refrigerant flowing through the tubes. It has been implemented in a robust code developed for assisting with the design of compact heat exchangers and refrigeration systems. These heat exchangers consist of serpentine fins that are brazed to multi-port tubes with internal microchannels. This paper also investigates a number of correlations used for the calculation of the refrigerant side heat transfer coefficient. They are evaluated comparing the predicted data with the experimental data. The working fluids used in the experiments are R134a and R410A, and the secondary fluid is air. The experimental facility is briefly described and some conclusions are finally drawn. (author)

  18. Organometallic cation-exchanged phyllosilicates

    OpenAIRE

    Fleming, Shay

    1991-01-01

    Organotin (IV) complexes formed between 0 01 M dimethyltin dichloride solutions prepared at pH 2 6 and 4 0, and trimethyltin chloride prepared at pH 3 4, with Na- 119 montmori 1lonite clay have been characterised using Sn Mflssbauer spectroscopy, X-ray diffraction, thermogravimetric analysis and water sorption isotherms Following cation exchange, Mttssbauer spectroscopy identified two tin species in the dimethyltin (IV)-exchanged clay prepared at pH 2 6 A cis specie...

  19. Gift Exchange in the Workplace

    OpenAIRE

    Dur, Robert

    2008-01-01

    textabstractWe develop a model of manager-employee relationships where employees care more for their manager when they are more convinced that their manager cares for them. Managers can signal their altruistic feelings towards their employees in two ways: by offering a generous wage and by giving attention. Contrary to the traditional gift-exchange hypothesis, we show that altruistic managers may offer lower wages and nevertheless build up better social-exchange relationships with their emplo...

  20. Universality in the stock exchange

    CERN Document Server

    Gonçalves, Rui

    2008-01-01

    We analyze the constituents stocks of the Dow Jones Industrial Average and the Standard & Poor's 100 index of the NYSE stock exchange market. Surprisingly, we discovered that the distribution of the fluctuations of the cubic root of the squared daily return are close to the universal non-parametric Bramwell-Holdsworth-Pinton (BHP) distribution. Since the BHP probability density function appears in several other dissimilar phenomena, our result reveals an universal feature of the stock exchange market.

  1. External evaluation of Innovation Exchange.

    OpenAIRE

    Lyon, Fergus

    2010-01-01

    From recruiters to estate agents to bankers,brokerage is big business. Within the private sector, innovation brokerage — bringing people together to innovate — is well developed. But what is the power of brokerage to drive social innovation and support much needed social change? These questions are at the heart of Innovation Exchange. Innovation Exchange is a pilot programme primarily funded by the Office of the Third Sector in the Cabinet Office. In its work to 31 March 2010, the Excha...

  2. On learning by exchanging advice

    OpenAIRE

    Eugénio da Costa Oliveira; Luís Nunes

    2003-01-01

    One of the main questions concerning learning in Multi-Agent Systems is: (How) can agents benefit from mutual interaction during the learning process?. This paper describes the study of an interactive advice-exchange mechanism as a possible way to improve agents' learning performance. The advice-exchange technique, discussed here, uses supervised learning (backpropagation), where reinforcement is not directly coming from the environment but is based on advice given by peers with better perfor...

  3. Tritium Exchange in Biological Systems

    International Nuclear Information System (INIS)

    Whenever tritium-labelled water is employed as a test solute or tracer in biological systems, an appreciable exchange between tritium and labile hydrogen atoms occurs that frequently affects the nature and interpretation of experimental results. The studies reported here are concerned with the magnitude of the effect that tritium exchange introduces into measurements of total body water and water metabolism in animals and humans. Direct measurements of exchange were made in rats, guinea pigs, pigeons, and rabbits. Tritium-labelled water was administered intravenously or by mouth, and tritium space and turnover determined from the concentration of tritium in blood. The animals were then desiccated to constant weight in vacuo. The specific activity of water collected periodically during desiccation increased by 50% as a result of isotope effects. Water from combustion of dried rabbit tissues contained about 2% of the tritium originally given to the animal. Adipose tissue alone contained little or no exchange tritium. The dried tissues of the other animals were rehydrated with inactive water and the appearance of tritium in the water observed. The specific activity of the water increased in exponential fashion, i.e., 1-exp. (kt), with about 90% of exchange occurring with a half-time of 1 h, and the remaining 10% with a half-time of 10 h. The total tritium extracted accounted for 1.5 to 3.5% of the dose given to the animal, which agrees with the difference between the tritium space and total body water determined by desiccation. An indirect estimate of exchange in humans was derived from concurrent measurements of tritium and antipyrene spaces. The average difference of about 2% in water volume agrees with the direct estimates of exchanges in animals. It is evident that tritium space should be reduced by about 2% to identify it with total body water. The magnitude and relatively slow rate of exchange may also influence the interpretation of metabolic studies with

  4. Exchange Rate Regimes and Location

    OpenAIRE

    Ricci, Luca Antonio

    1997-01-01

    This paper investigates the effects of fixed versus flexible exchange rate regimes on location choices of firms and on the degree of specialization of countries. In a two-country two-differentiated-good monetary model, demand, supply, and monetary shocks arise after wages are set and prices are optimally chosen. The exchange rate performs then an adjustment role for firms located in the country relatively specialized in the good they produce, but it constitutes a factor of disturbance for the...

  5. Shared Year Exchange in Nursing

    DEFF Research Database (Denmark)

    Vedsegaard, Helle Wendner; Wederkinck, Elisabeth

    2010-01-01

    Beskrivelse af Shared Year Exchange in Nursing, et udviklingsporjekt omhandlende udvikling, beskrivelse og implementering af et fælles studieår for sygeplejerskestuderende ved Metropol og La Trobe University Australien.......Beskrivelse af Shared Year Exchange in Nursing, et udviklingsporjekt omhandlende udvikling, beskrivelse og implementering af et fælles studieår for sygeplejerskestuderende ved Metropol og La Trobe University Australien....

  6. Mill Scale Corrosion and Prevention in Carbon Steel Heat Exchanger

    Science.gov (United States)

    Sharma, Pankaj; Roy, Himadri

    2015-10-01

    The cause of material degradation of an ASTM A-124 grade carbon steel tube belonging to a heat exchanger has been investigated. Visual examination, followed by an in-depth microstructural characterization using optical microscopy, energy dispersive X-ray, and scanning electron microscopy, was carried out for understanding the primary cause of material degradation. Based on the results of an extensive examination as well as the background information provided on the heat exchanger, it was determined that the steel tubes were predominantly damaged by the mechanism of crevice corrosion facilitated by the presence of mill scale. It is concluded that the heat exchanger tubes were not properly investigated for defects after their fabrication. Based on the situation, the proper cleaning method was selected for preventing further corrosion in the system. A chemical cleaning process was designed using acid pickling along with an inhibitor and a surfactant.

  7. Materials for gasifier heat exchangers

    Energy Technology Data Exchange (ETDEWEB)

    Kilgallon, P.; Simms, N.J.; Oakey, J.E. [Cranfield University, Cranfield (United Kingdom). Power Generation Technology Centre

    2004-11-01

    The project has assessed the potential corrosive effects of deposits formed on coal-fired and coal/waste co-fired gasifier fuel-gas/syngas heat exchangers in ABGC and IGCC systems. This has included determining the ranges of deposit compositions formed on heat exchangers with different fuels and quantitatively assessing the effects of such deposits on downtime corrosion (including the effects of potential preventative measures) and synergistic interactions. These activities have lead to the identification of combinations of fuels, operating conditions and materials that could produce rapid heat exchanger failures due to interactions with the deposits formed during the heat exchanger operation. The following candidate gasifier heat exchanger alloys were investigated: AISI 316L, AISI 310, AISI 347H, Alloy 800, Sanicro 28, Haynes 160, Esshete 1250, Haynes 556, IN625, and T23. In terms of cost and performance Sanicro 28 appears to be the best choice for evaporative heat exchangers in the range of test conditions investigated. 48 refs., 59 figs., 28 tabs.

  8. Microbial treatment of ion exchange resins

    Energy Technology Data Exchange (ETDEWEB)

    Kouznetsov, A.; Kniazev, O. [D. Mendeleyev University of Chemical Technology of Russia, Dept. Biotechnology, Mocow (Russian Federation)

    2001-07-01

    A bioavailability of ion exchange resins to a microbial destruction as one of the alternative methods of compacting used ionites from the nuclear fuel manufacturing cycle enterprises has been investigated. The bio-destruction was studied after a preliminary chemical treatment or without it. A sensitivity of the ion exchange resins (including highly acidic cationite KU-2-8) to the microbial destruction by heterotrophic and chemo-litho-trophic microorganisms under aerobic conditions was shown in principle. The biodegradation of the original polymer is possible in the presence of the water soluble fraction of the resin obtained after its treatment by Fenton reagent and accelerated in the presence of Mn-ions in optimal concentration 1-2 g of Mn per liter of medium. Thus, the process of bio-destruction of ionite polymer by heterotrophic microorganisms can be compared with the bio-destruction of lignin or humic substances. The optimum parameters of bio-destruction and microorganisms used must be different for resins with different functional groups. (authors)

  9. Chemical Mahjong

    Science.gov (United States)

    Cossairt, Travis J.; Grubbs, W. Tandy

    2011-01-01

    An open-access, Web-based mnemonic game is described whereby introductory chemistry knowledge is tested using mahjong solitaire game play. Several tile sets and board layouts are included that are themed upon different chemical topics. Introductory tile sets can be selected that prompt the player to match element names to symbols and metric…

  10. Chemical Peels

    Science.gov (United States)

    ... resources Meet our partners Español Donate Diseases and treatments Acne and rosacea Bumps and growths Color problems Contagious skin diseases ... Chemical peels public SPOT Skin Cancer™ Diseases and treatments Acne and rosacea Bumps and growths Color problems Contagious skin diseases ...

  11. Chemical pressure

    OpenAIRE

    Hauser, Andreas; Amstutz, Nahid; Delahaye, Sandra; Sadki, Asmaâ; Schenker, Sabine; Sieber, Regula; Zerara, Mohamed

    2002-01-01

    The physical and photophysical properties of three classic transition metal complexes, namely [Fe(bpy)3]2+, [Ru(bpy)3]2+, and [Co(bpy)3]2+, can be tuned by doping them into a variety of inert crystalline host lattices. The underlying guest-host interactions are discussed in terms of a chemical pressure.

  12. Chemical dispersants

    NARCIS (Netherlands)

    Rahsepar, Shokouhalsadat; Smit, Martijn P.J.; Murk, Albertinka J.; Rijnaarts, Huub H.M.; Langenhoff, Alette A.M.

    2016-01-01

    Chemical dispersants were used in response to the Deepwater Horizon oil spill in the Gulf of Mexico, both at the sea surface and the wellhead. Their effect on oil biodegradation is unclear, as studies showed both inhibition and enhancement. This study addresses the effect of Corexit on oil biodeg

  13. Investigation of the Ion-Exchange Behavior of Zeolite Y in the Presence of Resin

    Institute of Scientific and Technical Information of China (English)

    Zhang Yi; Zheng Jinyu; Liu Zhongqing; Gao Xiuzhi; Luo Yibin; Zong Baoning

    2015-01-01

    Ion-exchange process of zeolite Y using ammonium-type resin as an exchange reagent was successfully carried out. The effect of temperature, space velocity and ion concentration on the breakthrough curves was carefully investigated. At the ifrst exchange section, the maximum proportion of qualiifed zeolites (QR) was obtained at a temperature of 70℃, a weight hourly space velocity of 0.61 h-1, and an ion concentration of 197 mg/L. The minimum length of mass-transfer zone (MTZ) of the resin bed was achieved at a temperature of 70℃, a space velocity of 0.61 h-1, and an ion concentration of 423 mg/L. At the second exchange section, the length of MTZ of the resin bed was signiifcantly increased, and the exchange of Na+ions contained in zeolite Y was more dififcult than that achieved at the ifrst exchange section. In both the ifrst and the second exchange sections, the zeolite Y subjected to ion exchange with the resin maintained the similar physical and chemi-cal properties as compared to those exchanged by the conventional approaches, but the zeolite Y, which was obtained after ion exchange, contained a signiifcantly lower content of Na2O.

  14. Plastic heat exchangers: a state-of-the-art review

    Energy Technology Data Exchange (ETDEWEB)

    Miller, D; Holtz, R E; Koopman, R N; Marciniak, T J; MacFarlane, D R

    1979-07-01

    Significant increases in energy utilization efficiency can be achieved through the recovery of low-temperature rejected heat. This energy conserving possibility provides incentive for the development of heat exchangers which could be employed in applications where conventional units cannot be used. Some unique anticorrosion and nonstick characteristics of plastics make this material very attractive for heat recovery where condensation, especially sulfuric acid, and fouling occur. Some of the unique characteristics of plastics led to the commercial success of DuPont's heat exchangers utilizing polytetrafluoroethylene (trade name Teflon) tubes. Attributes which were exploited in this application were the extreme chemical inertness of the material and its flexibility, which enabled utilization in odd-shaped spaces. The wide variety of polymeric materials available ensures chemical inertness for almost any application. Lower cost, compoundability with fillers to improve thermal/mechanical properties, and versatile fabrication methods are incentives for many uses. Also, since many plastics resist corrosion, they can be employed in lower temperature applications (< 436 K), where condensation can occur and metal units have been unable to function. It is clear that if application and design can be merged to produce a cost-effective alternate to present methods of handling low-temperature rejected heat, then there is significant incentive for plastic heat exchangers, to replace traditional metallic heat exchangers or to be used in services where metals are totally unsuited.

  15. Negative Joule Heating in Ion-Exchange Membranes

    OpenAIRE

    Biesheuvel, P. M.; D. Brogioli; Hamelers, H. V. M.

    2014-01-01

    In ion-exchange membrane processes, ions and water flow under the influence of gradients in hydrostatic pressure, ion chemical potential, and electrical potential (voltage), leading to solvent flow, ionic fluxes and ionic current. At the outer surfaces of the membranes, electrical double layers (EDLs) are formed (Donnan layers). When a current flows through the membrane, we argue that besides the positive Joule heating in the bulk of the membrane and in the electrolyte outside the membrane, t...

  16. Ion exchange performance of commercial crystalline silicotitanates for cesium removal

    Energy Technology Data Exchange (ETDEWEB)

    Braun, R.; Dangieri, T.J.; Fennelly, D.J. [and others

    1996-03-01

    A new class of inorganic ion exchangers called crystalline silicotitanates (CST), invented by researchers at Sandia National Laboratories and Texas A&M University, has been commercialized in a joint Sandia-UOP effort. The original developmental materials exhibited high selectivity for the ion exchange of cesium, strontium, and several other radionuclides from highly alkaline solutions containing molar concentrations of Na{sup +}. The materials also showed excellent chemical and radiation stability. Together, the high selectivity and stability of the CSTs made them excellent candidates for treatment of solutions such as the Hanford tank supernates and other DOE radwastes. Sandia National Laboratories and UOP have teamed under a Cooperative Research and Development Agreement (CRADA) to develop CSTs in the powdered form and in an engineered form suitable for column ion exchange use. A continuous-flow, column ion exchange process is expected to be used to remove Cs and other radionuclides from the Hanford supernatant. The powder material invented by the Sandia and Texas A&M team consists of submicron-size particles. It is not designed for column ion exchange but may be used in other applications.

  17. Global evaluation of ammonia bi-directional exchange

    Directory of Open Access Journals (Sweden)

    L. Zhu

    2015-02-01

    Full Text Available Bi-directional air–surface exchange of ammonia (NH3 has been neglected in many air quality models. In this study, we implement the bi-directional exchange of NH3 in the GEOS-Chem global chemical transport model. We also introduce an updated diurnal variability scheme for NH3 livestock emissions and evaluate the recently developed MASAGE_NH3 bottom up inventory. While updated diurnal variability improves comparison of modeled-to-hourly in situ measurements in the Southeastern US, NH3 concentrations decrease throughout the globe, up to 17 ppb in India and Southeastern China, with corresponding decreases in aerosol nitrate by up to 7 μg m−3. The ammonium (NH4+ soil pool in the bi-directional exchange model largely extends the NH3 lifetime in the atmosphere. Including bi-directional exchange generally increases NH3 gross emissions (7.1% and surface concentrations (up to 3.9 ppb throughout the globe in July, except in India and Southeastern China. In April and October, it decreases NH3 gross emissions in the Northern Hemisphere (e.g., 43.6% in April in China and increases NH3 gross emissions in the Southern Hemisphere. Bi-directional exchange does not largely impact NH4+ wet deposition overall. While bi-directional exchange is fundamentally a better representation of NH3 emissions from fertilizers, emissions from primary sources are still underestimated and thus significant model biases remain when compared to in situ measurements in the US. The adjoint of bi-directional exchange has also been developed for the GEOS-Chem model and is used to investigate the sensitivity of NH3 concentrations with respect to soil pH and fertilizer application rate. This study thus lays the groundwork for future inverse modeling studies to more directly constrain these physical processes rather than tuning bulk uni-directional NH3 emissions.

  18. Fair Exchange in Strand Spaces

    Directory of Open Access Journals (Sweden)

    Joshua D. Guttman

    2009-10-01

    Full Text Available Many cryptographic protocols are intended to coordinate state changes among principals. Exchange protocols coordinate delivery of new values to the participants, e.g. additions to the set of values they possess. An exchange protocol is fair if it ensures that delivery of new values is balanced: If one participant obtains a new possession via the protocol, then all other participants will, too. Fair exchange requires progress assumptions, unlike some other protocol properties. The strand space model is a framework for design and verification of cryptographic protocols. A strand is a local behavior of a single principal in a single session of a protocol. A bundle is a partially ordered global execution built from protocol strands and adversary activities. The strand space model needs two additions for fair exchange protocols. First, we regard the state as a multiset of facts, and we allow strands to cause changes in this state via multiset rewriting. Second, progress assumptions stipulate that some channels are resilient-and guaranteed to deliver messages-and some principals are assumed not to stop at certain critical steps. This method leads to proofs of correctness that cleanly separate protocol properties, such as authentication and confidentiality, from invariants governing state evolution. G. Wang's recent fair exchange protocol illustrates the approach.

  19. Hartree potential dependent exchange functional

    CERN Document Server

    Constantin, L A; Della Sala, F

    2016-01-01

    We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor for one- and two-electron systems. The reduced Hartree parameter is used together with the conventional meta-generalized gradient approximation (meta-GGA) semilocal ingredients (i.e. the electron density, its gradient and the kinetic energy density) to construct a new generation exchange functional, termed u-meta-GGA. This u-meta-GGA functional is exact for {the exchange of} any one- and two-electron systems, is size-consistent and non-empirical, satisfies the uniform density scaling relation, and recovers the modified gradient expansion derived from the semiclassical atom theory. For atoms, ions, jellium spheres, and molecules, it shows a good accuracy, being often better than meta-GGA exchange functionals. Our construction validates the use of the reduced Hartree ingredie...

  20. Electrically Switched Cesium Ion Exchange

    Energy Technology Data Exchange (ETDEWEB)

    JPH Sukamto; ML Lilga; RK Orth

    1998-10-23

    This report discusses the results of work to develop Electrically Switched Ion Exchange (ESIX) for separations of ions from waste streams relevant to DOE site clean-up. ESIX combines ion exchange and electrochemistry to provide a selective, reversible method for radionuclide separation that lowers costs and minimizes secondary waste generation typically associated with conventional ion exchange. In the ESIX process, an electroactive ion exchange film is deposited onto. a high surface area electrode, and ion uptake and elution are controlled directly by modulating the potential of the film. As a result, the production of secondary waste is minimized, since the large volumes of solution associated with elution, wash, and regeneration cycles typical of standard ion exchange are not needed for the ESIX process. The document is presented in two parts: Part I, the Summary Report, discusses the objectives of the project, describes the ESIX concept and the approach taken, and summarizes the major results; Part II, the Technology Description, provides a technical description of the experimental procedures and in-depth discussions on modeling, case studies, and cost comparisons between ESIX and currently used technologies.

  1. Ion exchange behaviour of polymeric zirconium cations

    International Nuclear Information System (INIS)

    Polymeric zirconium cations formed in weakly acid solutions (pH2) are taken up strongly into macroporous cation exchange resins, while uptake into normal cation exchange resins (pore diameter about 1 nm) is low. Macroporous cation exchange resins loaded with polymeric Zr cations are shown to function as ligand exchange sorbents. (Authors)

  2. 12 CFR 614.4900 - Foreign exchange.

    Science.gov (United States)

    2010-01-01

    ... purchases or sells foreign exchange through a commercial bank and has no foreign exchange risk exposure. ... 12 Banks and Banking 6 2010-01-01 2010-01-01 false Foreign exchange. 614.4900 Section 614.4900... Cooperatives and Agricultural Credit Banks Financing International Trade § 614.4900 Foreign exchange....

  3. 76 FR 41676 - Retail Foreign Exchange Transactions

    Science.gov (United States)

    2011-07-15

    ... Transactions and Intermediaries, 75 FR 55410 (Sept. 10, 2010) (``Final CFTC Retail Forex Rule''). The CFTC had... Regulation of Off-Exchange Retail Foreign Exchange Transactions and Intermediaries, 75 FR 3282 (Jan. 20, 2010... Exchange Transactions, 76 FR 28358 (May 17, 2011); Retail Foreign Exchange Transactions, 76 FR 22633...

  4. 78 FR 42439 - Retail Foreign Exchange Transactions

    Science.gov (United States)

    2013-07-16

    ... Retail Foreign Exchange Transactions, Exchange Act Release No. 64874 (July 13, 2011), 76 FR 41676 (July... adopted similar rules. See Retail Foreign Exchange Transactions, 76 FR 40779 (July 12, 2011) (``FDIC Final Rule''); Retail Foreign Exchange Transactions, 76 FR 41375 (July 14, 2011) (``OCC Final Rule'');...

  5. 76 FR 56094 - Retail Foreign Exchange Transactions

    Science.gov (United States)

    2011-09-12

    .... Regulation of Off-Exchange Retail Foreign Exchange Transactions and Intermediaries, 75 FR 3281 (Jan. 20, 2010). \\13\\ Retail Foreign Exchange Transactions, 76 FR 22633 (Apr. 22, 2011). \\14\\ Id. \\15\\ Retail Foreign... proposed and final rules. \\16\\ Retail Foreign Exchange Transactions, 76 FR 22633 (Apr. 22, 2011)....

  6. Inflationary trispectrum from graviton exchange

    DEFF Research Database (Denmark)

    Seery, David; Sloth, Martin Snoager; Vernizzi, Filippo

    2009-01-01

    We compute the connected four-point correlation function of the primordial curvature perturbation generated during inflation with standard kinetic terms, where the correlation is established via exchange of a graviton between two pairs of scalar fluctuations. Any such correlation yields a contrib......We compute the connected four-point correlation function of the primordial curvature perturbation generated during inflation with standard kinetic terms, where the correlation is established via exchange of a graviton between two pairs of scalar fluctuations. Any such correlation yields...... where the momentum of the graviton which is exchanged becomes much smaller than the external momenta. We conclude that the total non-linearity parameter generated by single-field models of slow-roll inflation is at maximum tauNL ~ r....

  7. 76 FR 21086 - Self-Regulatory Organizations; New York Stock Exchange LLC; Notice of Filing of Proposed Rule...

    Science.gov (United States)

    2011-04-14

    ... Release No. 54766 (November 16, 2006), 71 FR 67657 (November 22, 2006). Under the exemptive order, among... Exchange, such as General Electric, DOW Chemical, Goldman Sachs and Caterpillar, that involve issuances...

  8. A Theory of Financial Exchange Organization.

    OpenAIRE

    Pirrong, Craig

    2000-01-01

    Although there has been extensive research on the economic functions of financial exchanges and the properties of prices determined on exchanges, there has been little research on their organization and governance. The heterogeneity of the suppliers of financial services who are members of financial exchanges explains salient features of exchange organization. When suppliers of financial services are heterogeneous, one expects to observe exchanges organized as not-for-profit firms, especially...

  9. OPTIMASI KINERJA HEAT EXCHANGER TABUNG KOSENTRIS

    OpenAIRE

    Didik Wahjudi

    2000-01-01

    Heat exchanger effectiveness is affected by some factors such as pipe shape, temperature, cold and hot air direction and velocity entering the heat exchanger. Research about heat exchanger has been done but the significance level of the heat exchanger effectiveness resulted is unknown. A designed experiment should be done to optimize the performance of concentric tube heat exchanger with measured significance level. From the analysis of result of previous experiment, factors that seem to affe...

  10. Flows and chemical reactions in heterogeneous mixtures

    CERN Document Server

    Prud'homme, Roger

    2014-01-01

    This book - a sequel of previous publications 'Flows and Chemical Reactions' and 'Chemical Reactions in Flows and Homogeneous Mixtures' - is devoted to flows with chemical reactions in heterogeneous environments.  Heterogeneous media in this volume include interfaces and lines. They may be the site of radiation. Each type of flow is the subject of a chapter in this volume. We consider first, in Chapter 1, the question of the generation of environments biphasic individuals: dusty gas, mist, bubble flow.  Chapter 2 is devoted to the study at the mesoscopic scale: particle-fluid exchange of mom

  11. Rhizosphere chemical dialogues: plant-microbe interactions

    Energy Technology Data Exchange (ETDEWEB)

    Badri, D.V.; van der Lelie, D.; Weir, T. L.; Vivanco, J. M.

    2009-12-01

    Every organism on earth relies on associations with its neighbors to sustain life. For example, plants form associations with neighboring plants, microflora, and microfauna, while humans maintain symbiotic associations with intestinal microbial flora, which is indispensable for nutrient assimilation and development of the innate immune system. Most of these associations are facilitated by chemical cues exchanged between the host and the symbionts. In the rhizosphere, which includes plant roots and the surrounding area of soil influenced by the roots, plants exude chemicals to effectively communicate with their neighboring soil organisms. Here we review the current literature pertaining to the chemical communication that exists between plants and microorganisms and the biological processes they sustain.

  12. Clearing Barter Exchange Markets: Kidney Exchange and Beyond

    NARCIS (Netherlands)

    K.M. Glorie (Kristiaan)

    2014-01-01

    markdownabstract__Abstract__ Advanced computer assisted markets, otherwise known as smart markets, are becoming an important part of our modern society. This dissertation considers smart barter exchange markets, which enable people to trade a wide range of goods: from shifts, to houses, to kidneys.

  13. Complete Convergence of Exchangeable Sequences

    Directory of Open Access Journals (Sweden)

    George Stoica

    2011-01-01

    Full Text Available We prove that exchangeable sequences converge completely in the Baum-Katz sense under the same conditions as i.i.d. sequences do. Problem statement: The research was needed as the rate of convergence in the law of large numbers for exchangeable sequences was previously obtained under restricted hypotheses. Approach: We applied powerful techniques involving inequalities for independent sequences of random variables. Results: We obtained the maximal rate of convergence and provided an example to show that our findings are sharp. Conclusion/Recommendations: The technique used in the paper may be adapted in the similar study for identically distributed sequences.

  14. Exchange of Parametric CAD Models

    Institute of Scientific and Technical Information of China (English)

    JIANG Hua; PRATT J Michael; SRIRAM D Ram

    2006-01-01

    A method to exchange digital CAD model construction history data using ISO10303 is presented. The primary intention of this research is to demonstrate the utility of ISO10303-108 in achieving parametric CAD model exchange between commercial CAD systems. ISO10303-108, still under development, has been used to represent geometric and dimensional constraints on the sketch profile. Schemas from Parts 42, 50 of ISO 10303 are also used. ISO10303-42 is adopted to represent geometric and topological information and ISO10303-50 is used to represent the mathematical expression.

  15. CHANGES IN EXCHANGE RATE REGIMES

    Directory of Open Access Journals (Sweden)

    Carmen SANDU (TODERASCU

    2014-06-01

    Full Text Available The experience of recentyears showsthat it hasa fundamentalroleformation mechanismof the exchange rateinmacroeconomic stabilization. Global economiccrises, oil shockshave shownthe difficultyoffloatingsustainabilitybyparticipants in the system. EuropeanMonetary System, focused onconcertedfloatingcurrenciestoECU, was formedunder the conditionsin which somecountries have adoptedregional monetaryarrangements(EU countries, with suchbasescurrencyregimeshybridthat combinesspecific mechanismsto those offixedratefree floating. This paperaims to demonstratethe important role thatithasthe choice ofexchange rateregimeas abasic elementin thefoundationofmacroeconomic stabilizationinstruments. Consideredan expression of thestateof the domestic economyandinternationalcompetitiveness, the exchange rate is determined bya complex set ofexternal factorsorinternalstabilityisa prerequisite forthe crisis.

  16. Proton exchange membrane fuel cells

    CERN Document Server

    Qi, Zhigang

    2013-01-01

    Preface Proton Exchange Membrane Fuel CellsFuel CellsTypes of Fuel CellsAdvantages of Fuel CellsProton Exchange Membrane Fuel CellsMembraneCatalystCatalyst LayerGas Diffusion MediumMicroporous LayerMembrane Electrode AssemblyPlateSingle CellStackSystemCell Voltage Monitoring Module (CVM)Fuel Supply Module (FSM)Air Supply Module (ASM)Exhaust Management Module (EMM)Heat Management Module (HMM)Water Management Module (WMM)Internal Power Supply Module (IPM)Power Conditioning Module (PCM)Communications Module (COM)Controls Module (CM)SummaryThermodynamics and KineticsTheoretical EfficiencyVoltagePo

  17. Evaluating China's Exchange Rate Regime

    Institute of Scientific and Technical Information of China (English)

    Charlie Xiao Feng

    2008-01-01

    @@ In 1994 China established a de facto currency peg.1 The dollar-RMB exchange rate was fixed at 8.28.The People's Bank of China(PBC) allowed the rate a narrow band of around .01 to .02 percent in which it could shift daily.The exchange rate program did not become newsworthy until U.S.Treasury Secretary John Snow's visit in 2003.In fact as a study by Frankel and Wei (2007)showed, the RMB's forward was actually selling at a discount against the dollar prior to Secretary Snow's visit to China and his subsequent report, signaling that investors were anticipating RMB depreciation.

  18. Tropospheric response to a nuclear exchange

    International Nuclear Information System (INIS)

    The immediate effects of a full-scale nuclear war would be large and severe. The survivors of such a war would have to endure possible changes in the chemical structure of the atmosphere. These changes may come about as a result of changes caused by the nuclear explosions themselves (direct effects) or as a result of changes caused by fires that may start after the explosions (indirect effects). This paper focuses on the expected global-scale changes in the chemical structure of the atmosphere from both direct and indirect effects after a full-scale nuclear exchange. The immediate effects of a nuclear explosion include the creation of a hot mass of air or fireball which rises in the atmosphere to a level that depends on the yield of the explosion. Because the fireball is hot, it is able to dissociate atmospheric nitrogen, N2. As the fireball cools, nitrogen atoms recombine with oxygen to form nitrogen oxides, NO and NO2. In addition, dust and recondensed gases are swept up through the stem of the fireball and deposited at the same level to which the fireball rises. This paper focuses on the response of atmospheric ozone to a nuclear war

  19. Chemical carcinogenesis

    Directory of Open Access Journals (Sweden)

    Paula A. Oliveira

    2007-12-01

    Full Text Available The use of chemical compounds benefits society in a number of ways. Pesticides, for instance, enable foodstuffs to be produced in sufficient quantities to satisfy the needs of millions of people, a condition that has led to an increase in levels of life expectancy. Yet, at times, these benefits are offset by certain disadvantages, notably the toxic side effects of the chemical compounds used. Exposure to these compounds can have varying effects, ranging from instant death to a gradual process of chemical carcinogenesis. There are three stages involved in chemical carcinogenesis. These are defined as initiation, promotion and progression. Each of these stages is characterised by morphological and biochemical modifications and result from genetic and/or epigenetic alterations. These genetic modifications include: mutations in genes that control cell proliferation, cell death and DNA repair - i.e. mutations in proto-oncogenes and tumour suppressing genes. The epigenetic factors, also considered as being non-genetic in character, can also contribute to carcinogenesis via epigenetic mechanisms which silence gene expression. The control of responses to carcinogenesis through the application of several chemical, biochemical and biological techniques facilitates the identification of those basic mechanisms involved in neoplasic development. Experimental assays with laboratory animals, epidemiological studies and quick tests enable the identification of carcinogenic compounds, the dissection of many aspects of carcinogenesis, and the establishment of effective strategies to prevent the cancer which results from exposure to chemicals.A sociedade obtém numerosos benefícios da utilização de compostos químicos. A aplicação dos pesticidas, por exemplo, permitiu obter alimento em quantidade suficiente para satisfazer as necessidades alimentares de milhões de pessoas, condição relacionada com o aumento da esperança de vida. Os benefícios estão, por

  20. Chemical cosmology

    CERN Document Server

    Boeyens, Jan CA

    2010-01-01

    The composition of the most remote objects brought into view by the Hubble telescope can no longer be reconciled with the nucleogenesis of standard cosmology and the alternative explanation, in terms of the LAMBDA-Cold-Dark-Matter model, has no recognizable chemical basis. A more rational scheme, based on the chemistry and periodicity of atomic matter, opens up an exciting new interpretation of the cosmos in terms of projective geometry and general relativity. The response of atomic structure to environmental pressure predicts non-Doppler cosmical redshifts and equilibrium nucleogenesis by alp

  1. MINOR ACTINIDE SEPARATIONS USING ION EXCHANGERS OR IONIC LIQUIDS

    Energy Technology Data Exchange (ETDEWEB)

    Hobbs, D.; Visser, A.; Bridges, N.

    2011-09-20

    This project seeks to determine if (1) inorganic-based ion exchange materials or (2) electrochemical methods in ionic liquids can be exploited to provide effective Am and Cm separations. Specifically, we seek to understand the fundamental structural and chemical factors responsible for the selectivity of inorganic-based ion-exchange materials for actinide and lanthanide ions. Furthermore, we seek to determine whether ionic liquids can serve as the electrolyte that would enable formation of higher oxidation states of Am and other actinides. Experiments indicated that pH, presence of complexants and Am oxidation state exhibit significant influence on the uptake of actinides and lanthanides by layered sodium titanate and hybrid zirconium and tin phosphonate ion exchangers. The affinity of the ion exchangers increased with increasing pH. Greater selectivity among Ln(III) ions with sodium titanate materials occurs at a pH close to the isoelectric potential of the ion exchanger. The addition of DTPA decreased uptake of Am and Ln, whereas the addition of TPEN generally increases uptake of Am and Ln ions by sodium titanate. Testing confirmed two different methods for producing Am(IV) by oxidation of Am(III) in ionic liquids (ILs). Experimental results suggest that the unique coordination environment of ionic liquids inhibits the direct electrochemical oxidation of Am(III). The non-coordinating environment increases the oxidation potential to a higher value, while making it difficult to remove the inner coordination of water. Both confirmed cases of Am(IV) were from the in-situ formation of strong chemical oxidizers.

  2. Fragmentary model of exchange interactions

    CERN Document Server

    Kotov, V M

    2000-01-01

    This article makes attempt to refusal from using neutrino for explanation continuous distribution of beta particle energy by conversion to characteristic exchange interaction particles in nucleolus. It is taking formulation for nuclear position with many different fragments. It is computing half-value period of spontaneous fission of heavy nucleolus. (author)

  3. The Commodity and its Exchange

    DEFF Research Database (Denmark)

    Høst, Jeppe Engset

    2015-01-01

    This chapter examines fishing quota as a commodity in both a conceptual perspective and through ethnographic examples. Inspired by Marx’s ideas of the commodity, use-value, exchange-value, and ground rent, the chapter combines a theoretical approach with ethnographic material. The different aspec...

  4. Knowledge Exchange with Sistema Scotland

    Science.gov (United States)

    Allan, Julie; Moran, Nikki; Duffy, Celia; Loening, Gica

    2010-01-01

    This paper reports on a knowledge exchange project, funded by the Scottish Funding Council and undertaken by a group of researchers from three higher education institutions in Scotland and the project partner, Sistema Scotland. This newly established charity is attempting to implement a major programme of social change, developed in Venezuela,…

  5. Maintenance of CERN telephone exchanges

    CERN Multimedia

    2005-01-01

    A maintenance of CERN telephone exchanges will be performed on 21st, 22nd, 23rd, 24th of September from 7 p.m. to 9 p.m. Disturbances or even interruptions of telephony services may occur during this lapse of time. We apology in advance for any inconveniences that this may cause.

  6. Commodity exchanges - Function and operation

    International Nuclear Information System (INIS)

    The author discusses the potential impacts that a futures market may have on the international trade of uranium. The discussion first centers around the New York Mercantile Exchange. The following market aspects are discussed: long-term contracting; spot market; commoditization and pricing; and advantages, disadvantages, risks, and provisions of futures market contracts

  7. SPECTRAL ANALYSIS OF EXCHANGE RATES

    Directory of Open Access Journals (Sweden)

    ALEŠA LOTRIČ DOLINAR

    2013-06-01

    Full Text Available Using spectral analysis is very common in technical areas but rather unusual in economics and finance, where ARIMA and GARCH modeling are much more in use. To show that spectral analysis can be useful in determining hidden periodic components for high-frequency finance data as well, we use the example of foreign exchange rates

  8. Wall thickness measurements of pipes in heat exchangers using ultrasonic waves

    International Nuclear Information System (INIS)

    Heat exchangers and reactors used in the chemical industry for heat exchange and conversion are exposed to the influence of corrosion and wear. These defect parts must be identified during operation in order to prevent damage occurring to the plant and to restrict break-down times. By means of manual ultrasonic wall thickness measurement worn parts in piping both on the inner and outer sides can be reliably detected in the assembled state. (orig.)

  9. Intensification of heat and mass transfer by ultrasound: application to heat exchangers and membrane separation processes.

    Science.gov (United States)

    Gondrexon, N; Cheze, L; Jin, Y; Legay, M; Tissot, Q; Hengl, N; Baup, S; Boldo, P; Pignon, F; Talansier, E

    2015-07-01

    This paper aims to illustrate the interest of ultrasound technology as an efficient technique for both heat and mass transfer intensification. It is demonstrated that the use of ultrasound results in an increase of heat exchanger performances and in a possible fouling monitoring in heat exchangers. Mass transfer intensification was observed in the case of cross-flow ultrafiltration. It is shown that the enhancement of the membrane separation process strongly depends on the physico-chemical properties of the filtered suspensions.

  10. A model for thermal exchange in axons during action potential propagation.

    OpenAIRE

    Masson, Jean-Baptiste; Gallot, Guilhem

    2008-01-01

    International audience Several experiments have shown that during propagation of the action potential in axons, thermal energy is locally exchanged. In this paper, we use a simple model based on statistical physics to show that an important part of this exchange comes from the physics of the effusion. We evaluate, during the action potential propagation, the variation of internal energy and of the energy associated with the chemical potential of the effusion of water and ions to extract th...

  11. The Portfolio Selection by Using Quadratic Programming Approach Case Study of Malaysia Stock Exchange

    Directory of Open Access Journals (Sweden)

    Ali YOUSFAT

    2015-08-01

    Full Text Available This paper uses the quadratic approach to select the optimum portfolio of the Malaysian stovk exchange. This framework deals with ten biggest firms posted on the stock exchange during 2014. The result shows that the optimum portfolio includes 22 % of Axiata Group shares, 11% of Genting shares, 30 % of Petronas Chemicals shares, 1% of Sime Darbi shares and 36 % of Tenaga Nasional shares.

  12. Constraints from observations and modeling on atmosphere–surface exchange of mercury in eastern North America

    OpenAIRE

    Shaojie Song; Selin, Noelle E; Lynne E. Gratz; Jesse L. Ambrose; Jaffe, Daniel A.; Viral Shah; Lyatt Jaeglé; Amanda Giang; Bin Yuan; Lisa Kaser; Apel, Eric C.; Hornbrook, Rebecca S.; Blake, Nicola J.; Weinheimer, Andrew J.; Roy L. Mauldin III

    2016-01-01

    Abstract Atmosphere–surface exchange of mercury, although a critical component of its global cycle, is currently poorly constrained. Here we use the GEOS-Chem chemical transport model to interpret atmospheric Hg0 (gaseous elemental mercury) data collected during the 2013 summer Nitrogen, Oxidants, Mercury and Aerosol Distributions, Sources and Sinks (NOMADSS) aircraft campaign as well as ground- and ship-based observations in terms of their constraints on the atmosphere–surface exchange of Hg...

  13. Chemical spectroscopy

    International Nuclear Information System (INIS)

    The purpose of chemical spectroscopy with neutrons is to utilize the dependence of neutron scattering cross-sections on isotope and on momentum transfer (which probes the spatial extent of the excitation) to understand fundamental and applied aspects of the dynamics of molecules and fluids. Chemical spectroscopy is divided into three energy ranges: vibrational spectroscopy, 25-500 MeV, for which much of the work is done on Be-filter analyzer instruments; low energy spectroscopy, less than 25 MeV; and high resolution spectroscopy, less than 1 MeV, which typically is performed on backscattering spectrometers. Representative examples of measurements of the Q-depenence of vibrational spectra, higher energy resolution as well as extension of the Q-range to lower values at high energy transfers, and provisions of higher sensitivities in vibrational spectroscopy are discussed. High resolution, high sensitivity, and polarization analysis studies in low energy spectroscopy are discussed. Applications of very high resolution spectroscopy are also discussed

  14. Selective catalytic reduction of nitric oxide by ammonia over Cu-exchanged Cuban natural zeolites

    International Nuclear Information System (INIS)

    The catalytic selective reduction of NO over Cu-exchanged natural zeolites (mordenite (MP) and clinoptilolite (HC)) from Cuba using NH3 as reducing agent and in the presence of excess oxygen was studied. Cu(II)-exchanged zeolites are very active catalysts, with conversions of NO of 95%, a high selectivity to N2 at low temperatures, and exhibiting good water tolerance. The chemical state of the Cu(II) in exchanged zeolites was characterized by H2-TPR and XPS. Cu(II)-exchanged clinoptilolite underwent a severe deactivation in the presence of SO2. However, Cu(II)-exchanged mordenite not only maintained its catalytic activity, but even showed a slight improvement after 20h of reaction in the presence of 100ppm of SO2

  15. Foreign Exchange Reserves: Bangladesh Perspective

    Directory of Open Access Journals (Sweden)

    Md Zahangir Alam

    2013-10-01

    Full Text Available This study is about foreign exchangereserves of Bangladesh. The mainpurpose of this study is to the influence of exchange rates on foreign exchangereserves to the Bangladesh context.  Both the primary and secondary data has been used inthis study. The primary data has been collected through a structuredquestionnaire from 50 respondents. The secondary data, namely Bangladeshforeign exchange reserves (FER, Bangladesh current account balance (CAB,Bangladesh capital andfinancial account balance (CFAB, and BDT/USD exchange rates (ER.  This study covers yearly data from July 01,1996 to June 30, 2005 and quarterly data from July 01, 2005 to June 30, 2012. Findingsof this study shows that out of the selected 16 factors affecting foreignexchange reserves, exchange rates occupy the first position, weighted averagescore (WAS being 4.56. Foreign exchange reserves (FER and current accountbalance (CAB have increased by 502.9087% and 1451.218%,whereas capital and financial account (CFAB has decreased by -649.024% on June30, 2012 compared to June 30, 1997. The influence of other factors heldconstant, as ER changes by 285.6894 units due to one unit change in FER, onaverage in the same direction which represents that ER has positive effect on theFER and this relationship is statistically significant.  62.1526 percentof the variation in FER is explained by ER. The outcomes of Breusch-Godfrey test (LM test, ARCHtest, and the Normality test are that there is a serial correlation among residuals, the variance of residuals is notconstant, and the residuals are not normally distributed.

  16. Performance restoration technique developed for fouled heat exchanger

    International Nuclear Information System (INIS)

    Heat exchanger (HE) is one of the important equipments for satisfactory operation of installations like power plants, chemical plants, particle accelerators etc. The performance of HE depends on the material of construction (MOC) as well as good engineering practice adopted, and performance deterioration takes place due to surface deposition, making it a thermal insulator. In Indus Electron Synchrotron Accelerator, RRCAT, Plate Heat Exchangers (PHEs, heat exchangers having corrugated plates) are installed to dissipate heat from primary process coolant (deionised water) to secondary coolant (soft water) through parallel SS 316 corrugated plates. For achieving precise electron beam stability, the process cooling water temperature is maintained within ±1°C. Deposition of scale takes place in secondary coolant side as Saturation Index (SI) of cooling tower water is maintained at + 0.5 to have mild scale of calcium carbonate on pipeline and other wetted parts of the loop to prevent corrosion. This forms scale in HE and affects the heat transfer coefficient, requiring routine cleaning to remove scale of PHE to have designed performance. A hard and sticky scale was formed in PHE and the problem could not be addressed by standard reconditioning techniques available. Samples were systematically analysed in our laboratory to know the content of the deposit so that suitable method could be applied to remove the foulants to clean the HE. About 48.52 % of deposit was found to be acid soluble, whereas approximately 44.14% of deposit dissolves in alkali. The remaining residue (7.43%), neither dissolved in acid nor in alkali, may be mostly dust. The cleaning solution was formulated in-house to remove the scale from heat exchanger plates. Sulfamic acid solution at 80 °C was used to decompose calcium scale to liberate carbon dioxide, whereas sodium hydroxide solution was used to remove remaining scale. The performance of the heat exchangers was restored. The developed formulation

  17. A mesoscale chemical transport model (MEDIUM) nested in a global chemical transport model (MEDIANTE)

    Energy Technology Data Exchange (ETDEWEB)

    Claveau, J.; Ramaroson, R. [Office National d`Etudes et de Recherches Aerospatiales (ONERA), 92 - Chatillon (France)

    1997-12-31

    The lower stratosphere and upper troposphere (UT-LS) are frequently subject to mesoscale or local scale exchange of air masses occurring along discontinuities. This exchange (e.g. downward) can constitute one of the most important source of ozone from the stratosphere down to the middle troposphere where strong mixing dilutes the air mass and competing the non-linear chemistry. The distribution of the chemical species in the troposphere and the lower stratosphere depends upon various source emissions, e.g. from polluted boundary layer or from aircraft emissions. Global models, as well as chemical transport models describe the climatological state of the atmosphere and are not able to describe correctly the stratosphere and troposphere exchange. Mesoscale models go further in the description of smaller scales and can reasonably include a rather detailed chemistry. They can be used to assess the budget of NO{sub x} from aircraft emissions in a mesoscale domain. (author) 4 refs.

  18. RMB Exchange Market Pressure and Central Bank Exchange Market Intervention

    Institute of Scientific and Technical Information of China (English)

    Xiaohui Liu; Jing Zhang

    2009-01-01

    The present paper uses the model-dependent and the model-independent approach to measure the RMB exchange market pressure (EMP) and the central bank's intervention using monthly data from January 1999 to June 2008. It is determined that the RMB has been under great appreciation pressure over the past decade. However, the pressure has been weakening since 2005. The two approaches provide significantly different results in terms of the estimated RMB EMP indices and the estimated central bank's interventions. The differences may lead to different predictions of potential currency crises. According to the estimation of the RMB EMP, and based on the model-independent approach, the paper shows that China has been under threat of an appreciation currency crisis since 2008. Therefore, China should adopt a more flexible exchange rate regime to prevent a potential crisis.

  19. Thermal Propulsion Capture System Heat Exchanger Design

    Science.gov (United States)

    Richard, Evan M.

    2016-01-01

    One of the biggest challenges of manned spaceflight beyond low earth orbit and the moon is harmful radiation that astronauts would be exposed to on their long journey to Mars and further destinations. Using nuclear energy has the potential to be a more effective means of propulsion compared to traditional chemical engines (higher specific impulse). An upper stage nuclear engine would allow astronauts to reach their destination faster and more fuel efficiently. Testing these engines poses engineering challenges due to the need to totally capture the engine exhaust. The Thermal Propulsion Capture System is a concept for cost effectively and safely testing Nuclear Thermal Engines. Nominally, hydrogen exhausted from the engine is not radioactive, but is treated as such in case of fuel element failure. The Thermal Propulsion Capture System involves injecting liquid oxygen to convert the hydrogen exhaust into steam. The steam is then cooled and condensed into liquid water to allow for storage. The Thermal Propulsion Capture System concept for ground testing of a nuclear powered engine involves capturing the engine exhaust to be cooled and condensed before being stored. The hydrogen exhaust is injected with liquid oxygen and burned to form steam. That steam must be cooled to saturation temperatures before being condensed into liquid water. A crossflow heat exchanger using water as a working fluid will be designed to accomplish this goal. Design a cross flow heat exchanger for the Thermal Propulsion Capture System testing which: Eliminates the need for water injection cooling, Cools steam from 5800 F to saturation temperature, and Is efficient and minimizes water requirement.

  20. Clearing Barter Exchange Markets: Kidney Exchange and Beyond

    OpenAIRE

    Glorie, Kristiaan

    2014-01-01

    markdownabstract__Abstract__ Advanced computer assisted markets, otherwise known as smart markets, are becoming an important part of our modern society. This dissertation considers smart barter exchange markets, which enable people to trade a wide range of goods: from shifts, to houses, to kidneys. Centralized and computerized clearing is what makes these markets ‘smart’. The market clearing problem is to match demand and supply so as to maximize the gains of trade. Trades, in this regard, ne...

  1. Chemical intolerance

    DEFF Research Database (Denmark)

    Dantoft, Thomas Meinertz; Andersson, Linus; Nordin, Steven;

    2015-01-01

    are available, the presence of the condition can only be established in accordance to criteria definitions. Numerous modes of action have been suggested to explain CI, with the most commonly discussed theories involving the immune system, central nervous system, olfactory and respiratory systems as well...... chemical sensitivity (MCS). The symptoms reported by CI subjects are manifold, involving symptoms from multiple organs systems. In severe cases of CI, the condition can cause considerable life-style limitations with severe social, occupational and economic consequences. As no diagnostic tools for CI...... or offered health care solutions with limited or no effect, and they experience being met with mistrust and doubt by health care professionals, the social care system and by friends and relatives. Evidence-based treatment options are currently unavailable, however, a person-centered care model based...

  2. Computer simulation of methanol exchange dynamics around cations and anions

    Energy Technology Data Exchange (ETDEWEB)

    Roy, Santanu; Dang, Liem X.

    2016-03-03

    In this paper, we present the first computer simulation of methanol exchange dynamics between the first and second solvation shells around different cations and anions. After water, methanol is the most frequently used solvent for ions. Methanol has different structural and dynamical properties than water, so its ion solvation process is different. To this end, we performed molecular dynamics simulations using polarizable potential models to describe methanol-methanol and ion-methanol interactions. In particular, we computed methanol exchange rates by employing the transition state theory, the Impey-Madden-McDonald method, the reactive flux approach, and the Grote-Hynes theory. We observed that methanol exchange occurs at a nanosecond time scale for Na+ and at a picosecond time scale for other ions. We also observed a trend in which, for like charges, the exchange rate is slower for smaller ions because they are more strongly bound to methanol. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.

  3. Waste separation and pretreatment using crystalline silicotitanate ion exchangers

    Energy Technology Data Exchange (ETDEWEB)

    Tadros, M.E.; Miller, J.E. [Sandia National Lab., Albuquerque, NM (United States); Anthony, R.G. [Texas A& M Univ., College Station, TX (United States)

    1997-10-01

    A new class of inorganic ion exchangers called crystalline silicotitanates (CSTs) has been developed jointly by Sandia National Laboratories and Texas A&M University to selectively remove Cs and other radionuclides from a wide spectrum of radioactive defense wastes. The CST exhibits high selectivity and affinity for Cs and Sr under a wide range of conditions. Tests show it can remove part-per-million concentrations of Cs{sup +} from highly alkaline, high-sodium simulated radioactive waste solutions modeled after those at Hanford, Oak Ridge, and Savannah River. The materials exhibit ion exchange properties based on ionic size selectivity. Specifically, crystalline lattice spacing is controlled to be highly selective for Cs ions even in waste streams containing very high (5 to 10 M) concentrations of sodium. The CST technology is being demonstrated with actual waste at several DOE facilities. The use of inorganic ion exchangers. The inorganics are more resistant to chemical, thermal, and radiation degradation. Their high selectivities result in more efficient operations offering the possibility of a simple single-pass operation. In contrast, regenerable organic ion exchangers require additional processing equipment to handle the regeneration liquids and the eluant with the dissolved Cs.

  4. Exchange-spring mechanism of soft and hard ferrite nanocomposites

    International Nuclear Information System (INIS)

    Graphical abstract: - Highlights: • Exchange-spring behaviour of soft and hard ferrites was studied. • XRD patterns indicated soft and hard ferrites as fcc and hcp structure. • Hysteresis loops indicate wide difference in coercivity of soft and hard phases. • Nanocomposites produced convex hysteresis loop characteristic of single-phase. - Abstract: The paper reports exchange-spring soft and hard ferrite nanocomposites synthesized by chemical co-precipitation with or without the application of ultrasonic vibration. The composites contained BaFe12O19 as the hard phase and CoFe2O4/MgFe2O4 as the soft phase. X-ray diffraction patterns of the samples in the optimum calcined condition indicated the presence of soft ferrites as face-centred cubic (fcc) and hard ferrites as hexagonal close packed (hcp) structure respectively. Temperature dependence of magnetization in the range of 20–700 °C demonstrated distinct presence of soft and hard ferrites as magnetic phases which are characterized by wide difference in magnetic anisotropy and coercivity. Exchange-spring mechanism led these nanocomposite systems to exchange-coupled, which ultimately produced convex hysteresis loops characteristic of a single-phase permanent magnet. Fairly high value of coercivity and maximum energy product were observed for the samples in the optimum calcined conditions with a maximum applied field of 1600 kA/m (2 T)

  5. Pyrolysis of ion exchange resins for volume reduction and inertisation

    International Nuclear Information System (INIS)

    Radioactive ion exchange resins are produced in water cleaning systems in nuclear power plants. Studsvik RadWaste AB and GNS have developed a pyrolysis process for the treatment of resins with the goal of an optimal volume reduction and a transformation of the ion exchange resins into a biological and chemical inert state. The degradation products arising from the pyrolysis are char, tar and gas. In the pyrolysis process used by Studsvik RadWaste and GNS about 1/3 char, 1/3 water and tar and 1/3 gas are produced. The char is supercompacted in order to receive a volume reduction of about 10:1 and a better product for final storage. Ion exchange resins with a specific β/γ activity of 1E12 Bq/m3 with 50% of Co-60 can be handled. The retention of the activity has been 0.5E6:1. By processing a total of 100 kg ion exchange resins with a total activity of IE9 Bq only some hundred becquerel have been monitored outside the pyrolyzing unit. This means that the products leaving the pyrolyzing unit, in this case tar, water and gas could be handled as non radioactive material in a conventional waste treatment facility

  6. Lung Structure and the Intrinsic Challenges of Gas Exchange.

    Science.gov (United States)

    Hsia, Connie C W; Hyde, Dallas M; Weibel, Ewald R

    2016-03-15

    Structural and functional complexities of the mammalian lung evolved to meet a unique set of challenges, namely, the provision of efficient delivery of inspired air to all lung units within a confined thoracic space, to build a large gas exchange surface associated with minimal barrier thickness and a microvascular network to accommodate the entire right ventricular cardiac output while withstanding cyclic mechanical stresses that increase several folds from rest to exercise. Intricate regulatory mechanisms at every level ensure that the dynamic capacities of ventilation, perfusion, diffusion, and chemical binding to hemoglobin are commensurate with usual metabolic demands and periodic extreme needs for activity and survival. This article reviews the structural design of mammalian and human lung, its functional challenges, limitations, and potential for adaptation. We discuss (i) the evolutionary origin of alveolar lungs and its advantages and compromises, (ii) structural determinants of alveolar gas exchange, including architecture of conducting bronchovascular trees that converge in gas exchange units, (iii) the challenges of matching ventilation, perfusion, and diffusion and tissue-erythrocyte and thoracopulmonary interactions. The notion of erythrocytes as an integral component of the gas exchanger is emphasized. We further discuss the signals, sources, and limits of structural plasticity of the lung in alveolar hypoxia and following a loss of lung units, and the promise and caveats of interventions aimed at augmenting endogenous adaptive responses. Our objective is to understand how individual components are matched at multiple levels to optimize organ function in the face of physiological demands or pathological constraints.

  7. Constant Power Control of a Proton Exchange Membrane Fuel Cell through Adaptive Fuzzy Sliding Mode

    Directory of Open Access Journals (Sweden)

    Minxiu Yan

    2013-05-01

    Full Text Available Fuel cell is a device that converts the chemical energy from a fuel into electricity through a chemical reaction with oxygen or another oxidizing agent. The paper describes a mathematical model of proton exchange membrane fuel cells by analyzing the working mechanism of the proton exchange membrane fuel cell. Furthermore, an adaptive fuzzy sliding mode controller is designed for the constant power output of PEMFC system. Simulation results prove that adaptive fuzzy sliding mode control has better control effect than conventional fuzzy sliding mode control.

  8. Features definition exchange cations in sedimentary rocks.

    OpenAIRE

    Bilec'ka V.A.

    2008-01-01

    The research method of determination of exchange cations in calcareous sedimentary rocks of different extractants, the influence of the ratio between the solid and liquid phases on extrusion exchange cations.

  9. Features definition exchange cations in sedimentary rocks.

    Directory of Open Access Journals (Sweden)

    Bilec'ka V.A.

    2008-05-01

    Full Text Available The research method of determination of exchange cations in calcareous sedimentary rocks of different extractants, the influence of the ratio between the solid and liquid phases on extrusion exchange cations.

  10. A core alternative[Heat exchangers

    Energy Technology Data Exchange (ETDEWEB)

    Weaver, R.H. [Chart Heat Exchangers, Wisconsin (United States)

    2001-09-01

    The development of the efficient Core-in-kettle heat exchangers by Chart Heat Exchangers as an alternative to shell and tube exchangers is reported, and its use as condensers and reboilers in ethylene plants and refrigerant condensers and chillers in natural gas processing and liquid natural gas (LNG) plants are discussed. The novel technology is described with details given of the replacement of the tube bundle with a Chart brazed aluminium plate-fin heat exchanger core, the operation of the exchanger, the savings achieved by installing these heat exchangers in new or existing plants, and Core-in-Kettle retrofits of existing shell and tube heat exchangers. The limitations of the use of Core-in-Kettle heat exchangers to clean fluids typical of hydrocarbon processing, and temperature and pressure limitations are noted.

  11. A quantum exchange bias model

    International Nuclear Information System (INIS)

    The origin of the exchange bias phenomenon is investigated on the basis of a quantum mechanical model. In particular, the mechanisms that determine the magnetic structure in the vicinity of an antiferromagnetic-ferromagnetic interface are reexamined. This way we establish how the breaking of translational invariance modifies quantum spin fluctuations. It is found that non-uniform fluctuations induce uncompensated spins in the antiferromagnet, which in turn give rise to a dipole field that couples to the magnetization of the ferromagnet. This coupling yields an exchange bias field that is of the order of magnitude of the one observed experimentally. A net surface magnetization should also be experimentally observable in a clean antiferromagnetic surface

  12. Groundwater–Surface Water Exchange

    DEFF Research Database (Denmark)

    Karan, Sachin

    The exchange of groundwater-surface water has been invetigated in the western part of Denmark. Holtum AA provides the framework for all the performed investigations. Several methods are used, primarily eld based measurements ombined with numerical models to achieve insight to the governing...... processes of interaction between groundwater and surface water. By using heat as a tracer it has been possible to use temperature directly as calibrationtargets in a groundwater and heat transport model. Thus, it is possible to use heat investigate the change in groundwater discharge in dynamic conditions...... by using simple temperature devices along a stream to delineate the areas of interest in regard to GW{SW exchange. Thus, at several locations in a stream a temperature data logger was placed in the water column and right at the streambed-water interface. By looking at the correlation of streambed...

  13. Energy exchanges in reconnection outflows

    CERN Document Server

    Lapenta, Giovanni; Newman, Davd L; Markidis, Stefano

    2016-01-01

    Reconnection outflows are highly energetic directed flows that interact with the ambient plasma or with flows from other reconnection regions. Under these conditions the flow becomes highly unstable and chaotic, as any flow jets interacting with a medium. We report here massively parallel simulations of the two cases of interaction between outflow jets and between a single outflow with an ambient plasma. We find in both case the development of a chaotic magnetic field, subject to secondary reconnection events that further complicate the topology of the field lines. The focus of the present analysis is on the energy balance. We compute each energy channel (electromagnetic, bulk, thermal, for each species) and find where the most energy is exchanged and in what form. The main finding is that the largest energy exchange is not at the reconnection site proper but in the regions where the outflowing jets are destabilized.

  14. Metabolic exchanges within tumor microenvironment.

    Science.gov (United States)

    Chiarugi, Paola; Cirri, Paolo

    2016-09-28

    Tumor progression toward malignancy often requires a metabolic rewiring of cancer cells to meet changes in metabolic demand to forefront nutrient and oxygen withdrawal, together with strong anabolic requests to match high proliferation rate. Tumor microenvironment highly contributes to metabolic rewiring of cancer cells, fostering complete nutrient exploitation, favoring OXPHOS of lipids and glutamine at the expense of glycolysis and enhancing exchanges via extracellular microvesicles or exosomes of proteins, lipids and small RNAs among tumor and stromal cells. Noteworthy, the same molecular drivers of metabolic reprogramming within tumor and stroma are also able to elicit motility, survival and self-renewal on cancer cells, thereby sustaining successful escaping strategies to circumvent the hostile hypoxic, acidic and inflammatory environment. This review highlights the emerging role of nutrients and vesicle-mediated exchanges among tumor and stromal cells, defining their molecular pathways and offering new perspectives to develop treatments targeting this complex metabolic rewiring. PMID:26546872

  15. Spin Exchange in Rydberg EIT

    Science.gov (United States)

    Nicholson, Travis; Thompson, Jeff; Liang, Qiyu; Cantu, Sergio; Venkatramani, Aditya; Pohl, Thomas; Choi, Soonwon; Lukin, Mikhail; Vuletic, Vladan

    2016-05-01

    The realization of strong optical nonlinearities between two photons has been a longstanding goal in quantum science. We achieve large single-photon-level nonlinearities with Rydberg EIT, which combines slow light techniques with strongly interacting Rydberg states. For two Rydberg atoms in the same state, a Van der Waals interaction is the dominant coupling mechanism. Inherently stronger dipole-dipole interactions are also possible between atoms in different Rydberg states. Using light storage and microwave resonances, we study the effect of dipole-dipole interactions in Rydberg EIT. We observe a coherent spin exchange effect for pairs of states dominated by dipole-dipole interactions. Spin exchange manifests as an increase in optical transmission through a cold Rubidium gas that is highly dissipative in the presence of Van der Waals interactions. We also observe a controlled π / 2 phase shift due to this effect, which paves the way for robust, universal all-optical quantum gates.

  16. Exchange, phenomenology and the Self

    OpenAIRE

    Galonska, Deniece; Yener, Efe Can; Sørensen, Karen Mallya; Olesen, Tine Lautrup

    2016-01-01

    The research project aims to investigate the ‘Self’ concerning the experience of being an international exchange student. As the research approaches the three participants as unique individuals, phenomenology provided a foundation regarding the ontological stance and a method. The philosophy of phenomenology and its different interview methods will be discussed, in relation to perspectives by Edmund Husserl and Martin Heidegger, with attention aimed at the question whether or not objectiv...

  17. Exchange Rate Choices of Microstates

    OpenAIRE

    Patrick A. Imam

    2010-01-01

    In this paper we first explain why most microstates (countries with less than 2 million inhabitants) have gained independence only in the last 30 years. Despite the higher costs and risks microstates face, their ability to better accommodate local preferences combined with a more integrated world economy probably explains why the benefits of independence have risen. We explain why microstates at independence have chosen either dollarization, currency board arrangements, or fixed exchange rate...

  18. Indeterminacy in foreign exchange markets

    Science.gov (United States)

    Pasquini, Michele; Serva, Maurizio

    2000-03-01

    We discuss price variations distributions in foreign exchange markets, characterizing them both in calendar and business time frameworks. The price dynamics is found to be the result of two distinct processes, a multi-variance diffusion and an error process. The presence of the latter, which dominates at short time scales, leads to indeterminacy principle in finance. Furthermore, dynamics does not allow for a scheme based on independent probability distributions, since volatility exhibits a strong correlation even at the shortest time scales.

  19. Indeterminacy in foreign exchange market

    OpenAIRE

    Michele Pasquini; Maurizio Serva

    1999-01-01

    We discuss price variations distributions in foreign exchange markets, characterizing them both in calendar and business time frameworks. The price dynamics is found to be the result of two distinct processes, a multi-variance diffusion and an error process. The presence of the latter, which dominates at short time scales, leads to indeterminacy principle in finance. Furthermore, dynamics does not allow for a scheme based on independent probability distributions, since volatility exhibits a s...

  20. Electrically controlled cesium ion exchange

    Energy Technology Data Exchange (ETDEWEB)

    Lilga, M. [Pacific Northwest Lab., Richland, WA (United States)

    1996-10-01

    Several sites within the DOE complex (Savannah River, Idaho, Oak Ridge and Hanford) have underground storage tanks containing high-level waste resulting from nuclear engineering activities. To facilitate final disposal of the tank waste, it is advantageous to separate and concentrate the radionuclides for final immobilization in a vitrified glass matrix. This task proposes a new approach for radionuclide separation by combining ion exchange (IX) and electrochemistry to provide a selective and economic separation method.

  1. Washi Painting Exchanges Promote Friendship

    Institute of Scientific and Technical Information of China (English)

    Chuan; You

    2014-01-01

    <正>Invited by the Sichuan Provincial People’s Association for Friendship with Foreign Countries(SIFA),a washi painting exchange delegation headed by Umeko Iwai,President of Rainbow Society of Japan,a Hiroshima-based non-profit organization,visited Sichuan Province from November 3 to 5,2013.Rice paper was invented in China in ancient times.When the paper-making

  2. The Exchange Rate Exposure Puzzle

    OpenAIRE

    Bartram, Söhnke M.; Bodnar, Gordon

    2005-01-01

    Based on basic financial models and reports in the business press, exchange rate movements are generally believed to affect the value of nonfinancial firms. In contrast, the empirical research on nonfinancial firms typically produces fewer significant exposures estimates than researchers ex-pect, independent of the sample studied and the methodology used, giving rise to a situation known as “the exposure puzzle”. This paper provides a survey of the existing research on the exposure phenomenon...

  3. Heat exchanger demonstration expert system

    Science.gov (United States)

    Bagby, D. G.; Cormier, R. A.

    1988-05-01

    A real-time expert system intended for detecting and diagnosing faults in a 20 kW microwave transmitter heat exchanger is described. The expert system was developed on a LISP machine, Incorporated (LMI), Lambda Plus computer using Process Intelligent Control (PICON) software. The Heat Exhanger Expert System was tested and debugged. Future applications and extensions of the expert system to transmitters, masers, and antenna subassemblies are discussed.

  4. Wealth Distributions in Asset Exchange Models

    CERN Document Server

    Krapivsky, P L

    2010-01-01

    How do individuals accumulate wealth as they interact economically? We outline the consequences of a simple microscopic model in which repeated pairwise exchanges of assets between individuals build the wealth distribution of a population. This distribution is determined for generic exchange rules --- transactions that involve a fixed amount or a fixed fraction of individual wealth, as well as random or greedy exchanges. In greedy multiplicative exchange, a continuously evolving power law wealth distribution arises, a feature that qualitatively mimics empirical observations.

  5. The RMB Exchange Rate Keeps Increasing

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    @@ In July 2005, the People's Bank of China officially announced that it would adopt a manageable floating exchange rate, adjusted according to a basket of currencies based on market supply and demand. On that day, the exchange rate of the RMB to the U.S. Dollar increased by 21 percent, and since then the RMB exchange rate has gradually turned to a more flexible exchange rate convention, rather than focusing on the Dollar only.

  6. Membrane and plastic heat exchangers performance

    OpenAIRE

    Masud Behnia; Mohammad Shakir Nasif; Graham L. Morrison

    2005-01-01

    The performance of a membrane-based heat exchanger utilizing porous paper as the heat and moisture transfer media is presented. The measured performance is compared with a plastic film heat exchanger. This novel heat exchanger is used in ventilation energy recovery systems. The results show that the sensible effectiveness is higher than the latent effectiveness. When a similar experiment was conducted using a plastic film heat exchanger surface instead of paper, where only heat is transferred...

  7. The magic of knowledge exchange

    CERN Multimedia

    CERN Bulletin

    2010-01-01

    “If you have an apple and I have an apple and we exchange these apples then you and I will still each have one apple. But if you have an idea and I have an idea and we exchange these ideas, then each of us will have two ideas”. (George Bernard Shaw). The CERN Global Network is a new, ideal place for past and present members of the CERN community to share ideas and create new links.   On 29 April, CERN’s Knowledge and Technology Transfer (KTT) Group launched the CERN Global Network, a tool whose aim is to facilitate knowledge exchanges inside and outside CERN. "Among the greatest ambassadors of knowledge are people who have been trained and educated at CERN and also at other institutes: here is where the Global Network comes into play", says Rolf Heuer, CERN Director General. “During the first phase, the Network will be open to current and former members of the CERN personnel, that is, staff, fellows, apprentices, associates, students a...

  8. Cryogenic Heat Exchanger with Turbulent Flows

    Science.gov (United States)

    Amrit, Jay; Douay, Christelle; Dubois, Francis; Defresne, Gerard

    2012-01-01

    An evaporator-type cryogenic heat exchanger is designed and built for introducing fluid-solid heat exchange phenomena to undergraduates in a practical and efficient way. The heat exchanger functions at liquid nitrogen temperature and enables cooling of N[subscript 2] and He gases from room temperatures. We present first the experimental results of…

  9. Exchange students' motivations and language learning success

    DEFF Research Database (Denmark)

    Caudery, Tim; Petersen, Margrethe; Shaw, Philip

    One point investigated in our research project on the linguistic experiences of exchange students in Denmark and Sweden is the reasons students have for coming on exchange. Traditionally, an important goal of student exchange was to acquire improved language skills usually in the language spoken...

  10. Flexible Exchange of Farming Device Data

    DEFF Research Database (Denmark)

    Iftikhar, Nadeem; Pedersen, Torben Bach

    2011-01-01

    and systems to exchange data based on a predefined set of rules. In consequence, many hand-coded data exchange solutions have been developed in the farming business. Although efforts regarding incorporating data exchange standards have been made, their actual usage so far has been limited, due to the fact...

  11. Test procedure for anion exchange chromatography

    International Nuclear Information System (INIS)

    Plutonium from stored nitrate solutions will be sorbed onto anion exchange resins and converted to storable plutonium dioxide. Useful information will be simultaneously gained on the thermal stability and ion exchange capacity of four commercially available anion exchange resins over several years and under severe degradative conditions. This information will prove useful in predicting the safe and efficient lifetimes of these resins

  12. Radiation degradation in EPICOR-2 ion exchange resins

    Energy Technology Data Exchange (ETDEWEB)

    McConnell, J.W. Jr.; Johnson, D.A.; Sanders, R.D. Sr.

    1990-09-01

    The Low-Level Waste Data base Development -- EPICOR-II Resin/Liner Investigation Program funded by the US Nuclear Regulatory Commission is investigating chemical and physical conditions for organic ion exchange resins contained in several EPICOR-II prefilters. Those prefilters were used during cleanup of contaminated water from the Three Mile Island Nuclear Power Station after the March 1979 accident. The work was performed by EG G Idaho, Inc. at the Idaho Engineering Laboratory. This is the final report of this task and summarizes results and analyses of three samplings of ion exchange resins from prefilters PF-8 and -20. Results are compared with baseline data from tests performed on unirradiated resins supplied by Epicor, Inc. to determine the extent of degradation due to the high internal radiation dose received by the organic resins. Results also are compared with those of other researchers. 18 refs., 23 figs., 7 tabs.

  13. Radiation degradation in EPICOR-2 ion exchange resins

    International Nuclear Information System (INIS)

    The Low-Level Waste Data base Development -- EPICOR-II Resin/Liner Investigation Program funded by the US Nuclear Regulatory Commission is investigating chemical and physical conditions for organic ion exchange resins contained in several EPICOR-II prefilters. Those prefilters were used during cleanup of contaminated water from the Three Mile Island Nuclear Power Station after the March 1979 accident. The work was performed by EG ampersand G Idaho, Inc. at the Idaho Engineering Laboratory. This is the final report of this task and summarizes results and analyses of three samplings of ion exchange resins from prefilters PF-8 and -20. Results are compared with baseline data from tests performed on unirradiated resins supplied by Epicor, Inc. to determine the extent of degradation due to the high internal radiation dose received by the organic resins. Results also are compared with those of other researchers. 18 refs., 23 figs., 7 tabs

  14. Chemical information science coverage in Chemical Abstracts.

    Science.gov (United States)

    Wiggins, G

    1987-02-01

    For many years Chemical Abstracts has included in its coverage publications on chemical documentation or chemical information science. Although the bulk of those publications can be found in section 20 of Chemical Abstracts, many relevant articles were found scattered among 39 other sections of CA in 1984-1985. In addition to the scattering of references in CA, the comprehensiveness of Chemical Abstracts as a secondary source for chemical information science is called into question. Data are provided on the journals that contributed the most references on chemical information science and on the languages of publication of relevant articles.

  15. Fluidized bed heat exchanger utilizing angularly extending heat exchange tubes

    Science.gov (United States)

    Talmud, Fred M.; Garcia-Mallol, Juan-Antonio

    1980-01-01

    A fluidized bed heat exchanger in which air is passed through a bed of particulate material containing fuel disposed in a housing. A steam/water natural circulation system is provided and includes a steam drum disposed adjacent the fluidized bed and a series of tubes connected at one end to the steam drum. A portion of the tubes are connected to a water drum and in the path of the air and the gaseous products of combustion exiting from the bed. Another portion of the tubes pass through the bed and extend at an angle to the upper surface of the bed.

  16. Ion-Exchange Processes and Mechanisms in Glasses

    International Nuclear Information System (INIS)

    Leaching of alkalis from glass is widely recognized as an important mechanism in the initial stages of glass-water interactions. Pioneering experimental studies [1-3] nearly thirty-five years ago established that alkali (designated as M+) are lost to solution more rapidly than network-forming cations. The overall chemical reaction describing the process can be written as: (triplebond)Si-O-M + H+ → (triplebond)Si-OH + M+ (1) or (triplebond)Si-O-M + H3O+ → (triplebond)Si-OH + M+ + H2O. (2) Doremus and coworkers [4-7] fashioned a quantitative model where M+ ions in the glass are exchanged for counter-diffusing H3O+ or H+. Subsequent investigations [8], which have relied heavily on reaction layer analysis, recognized the role of H2O molecules in the alkali-exchange process, without minimizing the importance of charged hydrogen species. Beginning in the 1980s, however, interest in M+-H+ exchange reactions in silicate glasses diminished considerably because important experimental observations showed that network hydrolysis and dissolution rates were principally controlled by the chemical potential difference between the glass and solution (chemical affinity) [9]. For nuclear waste glasses, formation of alteration products or secondary phases that remove important elements from solution, particularly Si, was found to have very large impacts on glass dissolution rates [10,11]. Consequently, recent work on glass/water interactions has focused on understanding this process and incorporating it into models [12]. The ion-exchange process has been largely ignored because it has been thought to be a short duration, secondary or tertiary process that had little or no bearing on long-term corrosion or radionuclide release rates from glasses [13]. The only significant effect identified in the literature that is attributed to alkali ion exchange is an increase in solution pH in static laboratory tests conducted at high surface area-to-volume ratios [14,15]. Renewed interest in

  17. Development of novel strategy for the synthesis of organometallic compounds usable as protein ligands: application to the human cyclophilin hCyp-18; Developpement de ligands de proteines par assemblage combinatoire autour d'un coeur de rhenium{sup V}: application a la cyclophiline hCyp-18

    Energy Technology Data Exchange (ETDEWEB)

    Clavaud, C

    2006-02-15

    This thesis describes a new strategy for the development of bioactive organometallic compounds, basing on the combinatorial assembly of sub-chemical libraries (A and B) independent but complementary and able to coordinate a metallic heart M to form A-M-B complex potential ligands of biomolecules. The coordination of metals, well adapted to the production of molecular variety is usually used in medicinal chemistry, in diagnostic and therapeutic nuclear medicine. Among the useful elements, the rhenium and the technetium are metals of choice for the development of the assembly strategy because of their chemical and radiochemical properties and of the structure analogy of their complexes. This strategy was validated in vitro. The protein chosen for this purpose was the cyclophilin hCyp-18. (N.C.)

  18. Solid state exchange reactions and thermal decomposition

    Energy Technology Data Exchange (ETDEWEB)

    Albarran, G.; Archundia, C.; Maddock, A.G.

    1982-01-01

    A further study of exchange of the cobalt atoms in solid Co(H/sub 2/O)/sub 6/(Co EDTA)/sub 2/ x 4H/sub 2/O has been made. The exchange is more easily measured when the compound has been ..gamma.. irradiated before heating. Without irradiation the exchange is complicated by substantial concurrent thermal decomposition. Vacuum dehydration to the tetrahydrate can be effected at 366 K without appreciable exchange. A relation between exchange, annealing of radiolytic decomposition and thermal decomposition in such compounds is suggested.

  19. Listening to agent agendas in student exchanges

    DEFF Research Database (Denmark)

    Tarp, Gertrud

    2003-01-01

    The paper is based upon a research study of short-term student exchanges. The study took place from 1996-2000, and comprises seven classes of students from six Danish business schools. Short-term student exchanges in terms of EU funded exchanges and local school exchanges are means to develop...... the students’ understanding of their own cultural background and of foreign cultures. The research study is an attempt to look at internationalisation and student exchanges from a student perspective. Thus the structural aim and the structural framework are considered given elements. The study is based upon...

  20. MULTI-ITEM FAIR EXCHANGE SCHEME

    Institute of Scientific and Technical Information of China (English)

    Zheng Dong; Chen Kefei

    2002-01-01

    As more business is conduced over the Internet, the fair exchange problem assumes increasing importance. However, the problem of multi-party fair exchange has not been studied as widely as the more fundamental problem of 2-party fair exchange. Recently, Franklin and Tsudik proposed two protocols for n-party multi-item exchange on FC'98, SUCEX-1 and SUCES-2. This paper first gives an attack on the proposed protocol SUCEX-1, then presents two protocols for multi-item exchange, one is an improved protocol of SUCEX-1, another is the extension of protocol SUCEX-2.

  1. Optimal counter-current exchange networks

    CERN Document Server

    Farr, Robert S

    2016-01-01

    We construct a general analysis for exchange devices linking their efficiency to the (potentially fractal) geometry of the exchange surface and supply network. For certain parameter ranges, we show that the optimal exchanger consists of densely packed pipes which span a thin sheet of large area, which may be crumpled into a fractal surface and supplied with a fractal network of pipes. We present the efficiencies of such fractal exchangers, showing factor gains compared to regular exchangers, using parameters relevant for systems such as pigeon lungs and salmon gills.

  2. MULTI—ITEM FAIR EXCHANGE SCHEME

    Institute of Scientific and Technical Information of China (English)

    ZhengDong; ChenKefei

    2002-01-01

    As more ubsiness is conduced over the Internet,the fair exchange problem assumes increasing importance,However,the problem of multi-party fair exchange has not been studied as widely as the more fundamental problem of 2-party fair exchange,Recently,Franklin and Tsudik proposed two protocols for n-parth multi-item exchange on FC'98,SUCEX-1 and SUCES-2,This paper first gives an attack on the proposed protocol SUCEX-1,then presents two protocols for multi-item exchange,one is an improoved protocol of SUCEX-1,another is the extension of protocol SUCEX-2.

  3. Mathematical simulation of heat exchanger working conditions

    OpenAIRE

    Gavlas Stanislav; Ďurčanský Peter; Lenhard Richard; Jandačka Jozef

    2015-01-01

    One of the When designing a new heat exchanger it is necessary to consider all the conditions imposed on the exchanger and its desired properties. Most often the investigation of heat transfer is to find heat surface. When applying exchanger for proposed hot air engine, it will be a counter-flow heat exchanger of gas - gas type. Gas, which transfers the heat will be exhaust gas from the combustion of biomass. An important step in the design and verification is to analyze exchanger designed us...

  4. Pyrolysis of Spent Ion Exchange Resins

    International Nuclear Information System (INIS)

    Ion exchangers (IEX in international language) are used to remove radionuclides from the primary coolant in all nuclear power stations with a water cooling circuit. This is done by continuously removing a volume of coolant from the primary circuit and passing it through coolers, filters and the ion exchange beds. Cation and anion exchangers, in the form of coarse-grained resin beads in pressurized-water reactors and as finely ground powdered resins in boiling water reactors, are used. The trend for new power stations is to exploit all the possibilities for avoiding the generation of contaminated liquids and then to clean, as far as possible, the solutions that are nevertheless generated using ion exchange for it to be possible to dispose of them as non-radioactive waste. This relieves the burden on evaporator facilities, or means that these can even be dispensed with entirely. Regeneration is possible in principle, but little use is made of it. As the regeneration usual in conventional technologies is not employed in nuclear power stations, it is necessary to dispose of this material as radioactive waste. On the international level, a great number of processes are offered that are intended to meet the relevant national regulations, and these will be discussed in brief with their advantages and disadvantages. The aim is then to find a process which reduces the volume, yields an inert or mineralized product, works at temperatures of no more than approximately 600 deg. C and can be run in a simple facility. Originally, the pyrolysis process was developed to treat liquid organic waste from reprocessing. A typical application is the decomposition of spent solvent (TBP, tributyl phosphate, mixed with kerosene). In this process TBP is pyrolyzed together with calcium hydroxide in a fluidized bed facility at temperatures of around 500 deg. C, the calcium hydroxide reacts with the phosphate groups directly to form calcium pyrophosphate which contains all the radioactivity

  5. ASME code considerations for the compact heat exchanger

    Energy Technology Data Exchange (ETDEWEB)

    Nestell, James [MPR Associates Inc., Alexandria, VA (United States); Sham, Sam [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-08-31

    The mission of the U.S. Department of Energy (DOE), Office of Nuclear Energy is to advance nuclear power in order to meet the nation's energy, environmental, and energy security needs. Advanced high temperature reactor systems such as sodium fast reactors and high and very high temperature gas-cooled reactors are being considered for the next generation of nuclear reactor plant designs. The coolants for these high temperature reactor systems include liquid sodium and helium gas. Supercritical carbon dioxide (sCO₂), a fluid at a temperature and pressure above the supercritical point of CO₂, is currently being investigated by DOE as a working fluid for a nuclear or fossil-heated recompression closed Brayton cycle energy conversion system that operates at 550°C (1022°F) at 200 bar (2900 psi). Higher operating temperatures are envisioned in future developments. All of these design concepts require a highly effective heat exchanger that transfers heat from the nuclear or chemical reactor to the chemical process fluid or the to the power cycle. In the nuclear designs described above, heat is transferred from the primary to the secondary loop via an intermediate heat exchanger (IHX) and then from the intermediate loop to either a working process or a power cycle via a secondary heat exchanger (SHX). The IHX is a component in the primary coolant loop which will be classified as "safety related." The intermediate loop will likely be classified as "not safety related but important to safety." These safety classifications have a direct bearing on heat exchanger design approaches for the IHX and SHX. The very high temperatures being considered for the VHTR will require the use of very high temperature alloys for the IHX and SHX. Material cost considerations alone will dictate that the IHX and SHX be highly effective; that is, provide high heat transfer area in a small volume. This feature must be accompanied by low pressure drop and mechanical reliability and

  6. The determinants of exchange rate in Croatia

    Directory of Open Access Journals (Sweden)

    Manuel BENAZIC

    2016-06-01

    Full Text Available The dilemma for every country with an independent monetary policy is which kind of exchange rate arrangement should be applied. Through the exchange rate policy, countries can influence their economies, i.e. price stability and export competiveness. Croatia is a new EU member state, it has its own monetary policy and currency but it is on the way to euro introduction. Regarding the experiences from the beginning of the 1990s when Croatia was faced with serious monetary instabilities and hyperinflation, the goal of Croatian National Bank (CNB is to ensure price stability and one way to do so is through exchange rate policy. Croatia, as a small and open economy, has applied a managed floating exchange rate regime. The exchange rate is determined primarily by the foreign exchange supply and demand on the foreign exchange market, with occasional market interventions by the CNB. Therefore, in order to maintain exchange rate stability, policymakers must be able to recognize how changes in these factors affect changes in the exchange rate. This research aims to find a relationship among the main sources of foreign currency inflow and outflow and the level of exchange rate in Croatia. The analysis is carried out by using the bounds testing (ARDL approach for co-integration. The results indicate the existence of a stable co-integration relationship between the observed variables, whereby an increase in the majority of variables leads to an exchange rate appreciation.

  7. NMR studies of proton exchange kinetics in aqueous formaldehyde solutions

    Science.gov (United States)

    Rivlin, Michal; Eliav, Uzi; Navon, Gil

    2014-05-01

    Aqueous solutions of formaldehyde, formalin, are commonly used for tissue fixation and preservation. Treatment with formalin is known to shorten the tissue transverse relaxation time T2. Part of this shortening is due to the effect of formalin on the water T2. In the present work we show that the shortening of water T2 is a result of proton exchange between water and the major constituent of aqueous solutions of formaldehyde, methylene glycol. We report the observation of the signal of the hydroxyl protons of methylene glycol at 2 ppm to high frequency of the water signal that can be seen at low temperatures and at pH range of 6.0 ± 1.5 and, at conditions where it cannot be observed by the single pulse experiment, it can be detected indirectly through the water signal by the chemical exchange saturation transfer (CEST) experiment. The above finding made it possible to obtain the exchange rate between the hydroxyl protons of the methylene glycol and water in aqueous formaldehyde solutions, either using the dispersion of the spin-lattice relaxation rate in the rotating frame (1/T1ρ) or, at the slow exchange regime, from the line width hydroxyl protons of methylene glycol. The exchange rate was ∼104 s-1 at pH 7.4 and 37 °C, the activation energy, 50.2 kJ/mol and its pH dependence at 1.1 °C was fitted to: k (s-1) = 520 + 6.5 × 107[H+] + 3.0 × 109[OH-].

  8. Hybrid chemical and nondestructive analysis technique

    International Nuclear Information System (INIS)

    A hybrid chemical/NDA technique has been applied at the Los Alamos National Laboratory to the assay of plutonium in ion-exchange effluents. Typical effluent solutions contain low concentrations of plutonium and high concentrations of americium. A simple trioctylphosphine oxide (TOPO) separation can remove 99.9% of the americium. The organic phase that contains the separated plutonium can be accurately assayed by monitoring the uranium L x-ray intensities

  9. Hybrid chemical and nondestructive-analysis technique

    Energy Technology Data Exchange (ETDEWEB)

    Hsue, S.T.; Marsh, S.F.; Marks, T.

    1982-01-01

    A hybrid chemical/NDA technique has been applied at the Los Alamos National Laboratory to the assay of plutonium in ion-exchange effluents. Typical effluent solutions contain low concentrations of plutonium and high concentrations of americium. A simple trioctylphosphine oxide (TOPO) separation can remove 99.9% of the americium. The organic phase that contains the separated plutonium can be accurately assayed by monitoring the uranium L x-ray intensities.

  10. Chemical Oceanography and the Marine Carbon Cycle

    Science.gov (United States)

    Emerson, Steven; Hedges, John

    The principles of chemical oceanography provide insight into the processes regulating the marine carbon cycle. The text offers a background in chemical oceanography and a description of how chemical elements in seawater and ocean sediments are used as tracers of physical, biological, chemical and geological processes in the ocean. The first seven chapters present basic topics of thermodynamics, isotope systematics and carbonate chemistry, and explain the influence of life on ocean chemistry and how it has evolved in the recent (glacial-interglacial) past. This is followed by topics essential to understanding the carbon cycle, including organic geochemistry, air-sea gas exchange, diffusion and reaction kinetics, the marine and atmosphere carbon cycle and diagenesis in marine sediments. Figures are available to download from www.cambridge.org/9780521833134. Ideal as a textbook for upper-level undergraduates and graduates in oceanography, environmental chemistry, geochemistry and earth science and a valuable reference for researchers in oceanography.

  11. Thermochemical solar energy storage via redox oxides: materials and reactor/heat exchanger concepts

    OpenAIRE

    Tescari, Stefania; Agrafiotis, Christos; Breuer, Stefan; de Oliveira, Lamark; Neises-von Puttkamer, Martina; Roeb, Martin; Sattler, Christian

    2014-01-01

    Thermochemical Storage of solar heat exploits the heat effects of reversible chemical reactions for the storage of solar energy. Among the possible reversible gas-solid chemical reactions, the utilization of a pair of redox reactions of multivalent solid oxides can be directly coupled to CSP plants employing air as the heat transfer fluid bypassing the need for a separate heat exchanger. The present work concerns the development of thermochemical storage systems based on such oxide-based r...

  12. Ion exchange purification of scandium

    Science.gov (United States)

    Herchenroeder, Laurie A.; Burkholder, Harvey R.

    1990-10-23

    An improvement in purification of scandium through ion exchange chromatography is disclosed in which the oxidation potential of the eluting solution is altered by the addition of potassium chlorate or ammonium chloride so that removal of contaminants is encouraged. The temperature, pH and concentration of the eluent HEDTA are controlled in order to maintain the scandium in the column while minimizing dilution of the scandium band. Recovery of scandium is improved by pumping dilute scandium over the column prior to stripping the scandium and precipitation. This eliminates the HEDTA ion and other monovalent cations contaminating the scandium band. This method maximizes recovery of scandium while maintaining purity.

  13. EPR of exchange coupled systems

    CERN Document Server

    Bencini, Alessandro

    2012-01-01

    From chemistry to solid state physics to biology, the applications of Electron Paramagnetic Resonance (EPR) are relevant to many areas. This unified treatment is based on the spin Hamiltonian approach and makes extensive use of irreducible tensor techniques to analyze systems in which two or more spins are magnetically coupled. This edition contains a new Introduction by coauthor Dante Gatteschi, a pioneer and scholar of molecular magnetism.The first two chapters review the foundations of exchange interactions, followed by examinations of the spectra of pairs and clusters, relaxation in oligon

  14. Topological gravity with exchange algebra

    OpenAIRE

    Aoyama, S.

    1993-01-01

    A topological gravity is obtained by twisting the effective $(2,0)$ super\\-gravity. We show that this topological gravity has an infinite number of BRST invariant quantities with conformal weight $0$. They are a tower of OSp$(2,2)$ multiplets and satisfy the classical exchange algebra of OSp$(2,2)$. We argue that these BRST invariant quantities become physical operators in the quantum theory and their correlation functions are braided according to the quantum OSp$(2,2)$ group. These propertie...

  15. International Scientific Exchanges in 2001

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    In 2001, China Institute of Atomic Energy (CIAE) signed 4 agreements 、 memorandums and 10 technical contracts with some institutes and companies of Russia, Cambodia, Korea and Belgium. CIAE sent 277 scientists, engineers and technical visitors jointed academic exchanges. Among of them, there were 91 person-times attended international conferences and symposiums, 28 person-times went abroad on the studied tour, 158 person-times worked or were trained through collaboration as well as contract implementations, etc.In 2001, CIAE held 5 international conferences and training courses in Beijing. CIAE received 497 foreign visitors from more than 30 counties and regions, they gave more than 400

  16. CIAE INTERNATIONAL EXCHANGES IN 1996

    Institute of Scientific and Technical Information of China (English)

    1996-01-01

    In 1996 China Institute of Atomic Energy has signed 8 international bilateral agreements, memorandums and contracts with Japan, Italy, Korea and USA. CIAE sent out for 256 men-times its own scientists, engineers and technicians to more than 20 countries and regions for international conferences, scientific surveies and research, academic exchanges, scientific and technical cooperations and trade contracts, etc.. CIAE has also participated activitie organized by the IAEA. For example, as the local organize, CIAE sponsored meeting of the IAEA. CIAE received 126 groups foreign visitors 391 men-times and gave 95 lectures. Some of them worked and researched in CIAE.

  17. Heat exchanger with oscillating flow

    Science.gov (United States)

    Scotti, Stephen J. (Inventor); Blosser, Max L. (Inventor); Camarda, Charles J. (Inventor)

    1993-01-01

    Various heat exchange apparatuses are described in which an oscillating flow of primary coolant is used to dissipate an incident heat flux. The oscillating flow may be imparted by a reciprocating piston, a double action twin reciprocating piston, fluidic oscillators or electromagnetic pumps. The oscillating fluid flows through at least one conduit in either an open loop or a closed loop. A secondary flow of coolant may be used to flow over the outer walls of at least one conduit to remove heat transferred from the primary coolant to the walls of the conduit.

  18. HDL-apoA-I exchange: rapid detection and association with atherosclerosis.

    Directory of Open Access Journals (Sweden)

    Mark S Borja

    Full Text Available High density lipoprotein (HDL cholesterol levels are associated with decreased risk of cardiovascular disease, but not all HDL are functionally equivalent. A primary determinant of HDL functional status is the conformational adaptability of its main protein component, apoA-I, an exchangeable apolipoprotein. Chemical modification of apoA-I, as may occur under conditions of inflammation or diabetes, can severely impair HDL function and is associated with the presence of cardiovascular disease. Chemical modification of apoA-I also impairs its ability to exchange on and off HDL, a critical process in reverse cholesterol transport. In this study, we developed a method using electron paramagnetic resonance spectroscopy (EPR to quantify HDL-apoA-I exchange. Using this approach, we measured the degree of HDL-apoA-I exchange for HDL isolated from rabbits fed a high fat, high cholesterol diet, as well as human subjects with acute coronary syndrome and metabolic syndrome. We observed that HDL-apoA-I exchange was markedly reduced when atherosclerosis was present, or when the subject carries at least one risk factor of cardiovascular disease. These results show that HDL-apoA-I exchange is a clinically relevant measure of HDL function pertinent to cardiovascular disease.

  19. Exchange of astronomy teaching experiences

    Science.gov (United States)

    Ros, Rosa M.

    The Working Group of the European Association for Astronomy Education responsible for Teacher Training organises an annual Summer School for teachers under expert guidance. For a week the teachers participating can exchange experiences, increase their knowledge and discuss different ideas and perspectives. In general, the instructors are professional astronomers, professors and teachers from different countries. The papers presented offer very practical activities, paying special attention to didactic aspects, and take the form of general lectures to all 40 participants and workshops to reduced groups of 20 participants. There are also day and night observations, without expensive equipment or complicated procedures, that are easy to set up and based on topics that it is possible to use in the classroom. The Summer Schools promote a scientific astronomical education at all levels of astronomy teaching, reinforce the link between professional astronomers and teachers with experience of teaching astronomy, allow debates among the participants on their pedagogical activities already carried out in their own classroom and help them to organise activities outside it. Astronomy teachers need special training, access to specific research, to new educational materials and methods and the opportunity to exchange experiences. All these things are provided by the Summer School.

  20. Testing and analysis of immersed heat exchangers

    Energy Technology Data Exchange (ETDEWEB)

    Farrington, R.B.; Bingham, C.E.

    1986-08-01

    The objectives were to determine the performance of four immersed, ''supply-side'' heat exchangers used in solar domestic-hot-water systems; to examine the effects of flow rate, temperature difference, and coil configuration on performance; and to develop a simple model to predict the performance of immersed heat exchangers. We tested four immersed heat exchangers: a smooth coil, a finned spiral, a single-wall bayonet, and a double-wall bayonet. We developed two analyticl models and a simple finite difference model. We experimentally verified that the performance of these heat exchangers depends on the flow rate through them; we also showed that the temperature difference between the heat exchanger's inlet and the storage tank can strongly affect a heat exchanger's performance. We also compared the effects of the heat exchanger's configuration and correlated Nusselt and Rayleigh numbers for each heat exchanger tested. The smooth coil had a higher effectiveness than the others, while the double-wall bayonet had a very low effectiveness. We still do not know the long-term effectiveness of heat exchangers regarding scale accumulation, nor do we know the effects of very low flow rates on a heat exchanger's performance.