WorldWideScience

Sample records for combined solution chemistry

  1. Solution phase combinatorial chemistry.

    Science.gov (United States)

    Merritt, A T

    1998-06-01

    Combinatorial chemistry and parallel array synthesis techniques are now used extensively in the drug discovery process. Although published literature has been dominated by solid phase chemistry approaches, the use of solution phase techniques has also been widely explored. This review considers the advantages and disadvantages of choosing solution phase approaches in the various stages of drug discovery and optimisation, and assesses the practical issues related to these approaches. The uses of standard solution chemistry, the related liquid phase approach, and of supported materials to enhance solution phase chemistry are all illustrated by a comprehensive review of the published literature over the past three years.

  2. Aqueous Solution Chemistry of Plutonium

    Energy Technology Data Exchange (ETDEWEB)

    Clark, David L. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-01-28

    Things I have learned working with plutonium: Chemistry of plutonium is complex; Redox equilibria make Pu solution chemistry particularly challenging in the absence of complexing ligands; Understanding this behavior is key to successful Pu chemistry experiments; There is no suitable chemical analog for plutonium.

  3. Combining supramolecular chemistry with biology.

    Science.gov (United States)

    Uhlenheuer, Dana A; Petkau, Katja; Brunsveld, Luc

    2010-08-01

    Supramolecular chemistry has primarily found its inspiration in biological molecules, such as proteins and lipids, and their interactions. Currently the supramolecular assembly of designed compounds can be controlled to great extent. This provides the opportunity to combine these synthetic supramolecular elements with biomolecules for the study of biological phenomena. This tutorial review focuses on the possibilities of the marriage of synthetic supramolecular architectures and biological systems. It highlights that synthetic supramolecular elements are for example ideal platforms for the recognition and modulation of proteins and cells. The unique features of synthetic supramolecular systems with control over size, shape, valency, and interaction strength allow the generation of structures fitting the demands to approach the biological problems at hand. Supramolecular chemistry has come full circle, studying the biology and its molecules which initially inspired its conception.

  4. PROBLEMS AND SOLUTIONS IN CHEMISTRY EDUCATION

    OpenAIRE

    TSAPARLIS, Georgios

    2016-01-01

    As an established research field, chemistry education, is relatively a young one – its origins go back only to the 1970s. The present author has started his engagement with chemistry education since the late 1970s, and as a consequence he has followed the progress of the field over the years. This paper will focus on the challenges (the “problems”) confronting a teacher of chemistry, and on suggestions for solutions as these follow from the findings of educational research, with emphasis on t...

  5. Chemistry of combined residual chlorination

    Energy Technology Data Exchange (ETDEWEB)

    Leao, S.F.; Selleck, R.E.

    1982-01-01

    The decay of the combined chlorine residual was investigated in this work. Recent concerns about the formation of undesirable compounds such as chloroform with free residual chlorination have focused attention on the alternative use of combined residual chlorination. This work investigates the applicability of reactions proposed to describe the transformations and decay of the combined residual with time. Sodium hypochlorite was added to buffered solutions of ammonia with the chlorine residual being monitored over periods extending up to 10 days. The reaction was studied at four initial concentrations of hypochlorite of 100, 50, 25 and 10 mg/L as Cl/sub 2/ with molar application ratios of chlorine to ammonia, defined herein as M ratios, of 0.90, 0.50, 0.25 and 0.05 at each hypochlorite dose. Sixty-eight experiments were conducted at the pH of 6.6 and 7.2. The conclusions are: (1) in the absence of free chlorine, the concentration of NH/sub 3/ does not seem to affect the rate of disappearance of the residual other than through the formation of NHCl/sub 2/ by NH/sub 2/Cl hydrolysis; (2) the reaction between NHCl/sub 2/ and NH/sub 4//sup +/ to form NH/sub 2/Cl is either much slower than reported by Gray et. al. or the mechanism is different with a rate limiting step not involving NH/sub 3/ or NH/sub 4//sup +/; (3) a redox reaction in addition to the first-order decomposition of NHCl/sub 2/ appears necessary. Model simulation results indicated that a reaction of the type NH/sub 2/Cl + NHCl/sub 2/ ..-->.. P added to the first-order NHCl/sub 2/ decomposition can explain the results observed except at the higher chlorine doses.

  6. Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution.

    Science.gov (United States)

    Höfener, Sebastian; Trumm, Michael; Koke, Carsten; Heuser, Johannes; Ekström, Ulf; Skerencak-Frech, Andrej; Schimmelpfennig, Bernd; Panak, Petra J

    2016-03-21

    We report a combined computational and experimental study to investigate the UV/vis spectra of 2,6-bis(5,6-dialkyl-1,2,4-triazin-3-yl)pyridine (BTP) ligands in solution. In order to study molecules in solution using theoretical methods, force-field parameters for the ligand-water interaction are adjusted to ab initio quantum chemical calculations. Based on these parameters, molecular dynamics (MD) simulations are carried out from which snapshots are extracted as input to quantum chemical excitation-energy calculations to obtain UV/vis spectra of BTP ligands in solution using time-dependent density functional theory (TDDFT) employing the Tamm-Dancoff approximation (TDA). The range-separated CAM-B3LYP functional is used to avoid large errors for charge-transfer states occurring in the electronic spectra. In order to study environment effects with theoretical methods, the frozen-density embedding scheme is applied. This computational procedure allows to obtain electronic spectra calculated at the (range-separated) DFT level of theory in solution, revealing solvatochromic shifts upon solvation of up to about 0.6 eV. Comparison to experimental data shows a significantly improved agreement compared to vacuum calculations and enables the analysis of relevant excitations for the line shape in solution.

  7. Organoactinide chemistry: synthesis, structure, and solution dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Brennan, J.G.

    1985-12-01

    This thesis considers three aspects of organoactinide chemistry. In chapter one, a bidentate phosphine ligand was used to kinetically stabilize complexes of the type Cp/sub 2/MX/sub 2/. Ligand redistribution processes are present throughout the synthetic work, as has often been observed in uranium cyclopentadienyl chemistry. The effects of covalent M-L bonding on the solution and solid state properties of U(III) coordination complexes are considered. In particular, the nature of the more subtle interaction between the metal and the neutral ligand are examined. Using relative basicity data obtained in solution, and solid state structural data (and supplemented by gas phase photoelectron measurements), it is demonstrated that the more electron rich U(III) centers engage in significant U ..-->.. L ..pi..-donation. Trivalent uranium is shown to be capable of acting either as a one- or two-electron reducing agent toward a wide variety of unsaturated organic and inorganic molecules, generating molecular classes unobtainable via traditional synthetic approaches, as well as offering an alternative synthetic approach to molecules accessible via metathesis reactions. Ligand redistribution processes are again observed, but given the information concerning ligand lability, this reactivity pattern is applied to the synthesis of pure materials inaccessible from redox chemistry. 214 refs., 33 figs., 10 tabs.

  8. Inorganic Chemistry Solutions to Semiconductor Nanocrystal Problems

    Energy Technology Data Exchange (ETDEWEB)

    Alvarado, Samuel R. [Ames Laboratory; Guo, Yijun [Ames Laboratory; Ruberu, T. Purnima A. [Ames Laboratory; Tavasoli, Elham [Ames Laboratory; Vela, Javier [Ames Laboratory

    2014-03-15

    The optoelectronic and chemical properties of semiconductor nanocrystals heavily depend on their composition, size, shape and internal structure, surface functionality, etc. Available strategies to alter these properties through traditional colloidal syntheses and ligand exchange methods place a premium on specific reaction conditions and surfactant combinations. In this invited review, we apply a molecular-level understanding of chemical precursor reactivity to reliably control the morphology, composition and intimate architecture (core/shell vs. alloyed) of semiconductor nanocrystals. We also describe our work aimed at achieving highly selective, low-temperature photochemical methods for the synthesis of semiconductor–metal and semiconductor–metal oxide photocatalytic nanocomposites. In addition, we describe our work on surface modification of semiconductor nanocrystal quantum dots using new approaches and methods that bypass ligand exchange, retaining the nanocrystal's native ligands and original optical properties, as well as on spectroscopic methods of characterization useful in determining surface ligand organization and chemistry. Using recent examples from our group and collaborators, we demonstrate how these efforts have lead to faster, wider and more systematic application of semiconductor nanocrystal-based materials to biological imaging and tracking, and to photocatalysis of unconventional substrates. We believe techniques and methods borrowed from inorganic chemistry (including coordination, organometallic and solid state chemistry) have much to offer in reaching a better understanding of the synthesis, functionalization and real-life application of such exciting materials as semiconductor nanocrystals (quantum dots, rods, tetrapods, etc.).

  9. Solutions to selected exercise problems in quantum chemistry and spectroscopy

    DEFF Research Database (Denmark)

    Spanget-Larsen, Jens

    2016-01-01

    Suggested solutions to a number of problems from the collection "Exercise Problems in Quantum Chemistry and Spectroscopy", previously published on ResearchGate (DOI: 10.13140/RG.2.1.4024.8162).......Suggested solutions to a number of problems from the collection "Exercise Problems in Quantum Chemistry and Spectroscopy", previously published on ResearchGate (DOI: 10.13140/RG.2.1.4024.8162)....

  10. Coordination chemistry in fused-salt solutions

    Science.gov (United States)

    Gruen, D. M.

    1969-01-01

    Spectrophotometric work on structural determinations with fused-salt solutions is reviewed. Constraints placed on the method, as well as interpretation of the spectra, are discussed with parallels drawn to aqueous spectrophotometric curves of the same materials.

  11. Non-aqueous electrolyte solutions in chemistry and modern technology

    OpenAIRE

    Barthel, Josef; Gores, H.-J.; Schmeer, Georg; Wachter, R.

    1983-01-01

    In this paper a brief survey is given of the properties of non-aqueous electrolyte solutions and their applications in chemistry and technology without going into the details of theory. Specific solvent-solute interactions and the role of the solvent beyond its function as a homogenous isotropic medium are stressed. Taking into account Parker's statement1) ldquoScientists nowadays are under increasing pressure to consider the relevance of their research, and rightly sordquo we have included e...

  12. Molecular Twister: A Game for Exploring Solution Chemistry

    Directory of Open Access Journals (Sweden)

    Sawyer R. Masonjones

    2014-02-01

    Full Text Available pH is an essential biological concept with critical importance at various scales, from the molecular level, dealing with blood buffers, homeostasis, and proton gradients, all the way up to the ecosystem level, with soil chemistry and acid rain. However, pH is also a concept that spawns student misconceptions and misunderstanding in terms of what is happening in a solution on the atomic level. The Molecular Twister game, created for a Florida Department of Education funded professional development workshop for Florida high school teachers hosted at the University of Tampa  (Science Math Masters, seeks to model pH in such a way that students can visually and kinesthetically learn the concept in a few minutes. In addition, the basic design of the game pieces allow for teaching extensions to include more complex acid-base reactions. Challenge questions are provided to allow teachers to bring relevancy to the game, using examples of acid-base chemistry pulled from cases in human health and the environment.

  13. Multiphase chemistry of ozone on fulvic acids solutions.

    Science.gov (United States)

    Brigante, Marcello; D'Anna, Barbara; Conchon, Pierre; George, Christian

    2008-12-15

    By means of a wetted-wall flow tube, we studied the multiphase chemistry of ozone on aqueous solutions containing fulvic acids (FA), taken as proxies for atmospheric "humic like substances", so-called HULIS. In these experiments, the loss of gaseous O3 was monitored by UV-visible absorption spectroscopy at the reactor outlet (i.e., after contact between the gaseous and liquid phases). Measurements are reported in terms of dimensionless uptake coefficients (gamma) in the range from 1.6 x 10(-7) to 1.3 x 10(-5) depending on ozone gas phase concentration (in the range from 6.6 to 34.4 x 10(11) molecules cm(-3)) and fulvic acid aqueous concentration (in the range from 0.25 to 2.5 mg L(-1)) and pH (in the range from 2.5 to 9.2). The measured kinetics were observed to follow a Langmuir-Hinshelwood type mechanism, in which O3 first adsorbs on the liquid surface and then reacts with the Fulvic Acid molecules. The reported uptake coefficients are greatly increased over those measured on pure water, demonstrating that the presence in solution of fulvic acids does greatly enhance the uptake kinetics. Accordingly, the chemical interactions of fulvic acids (or HULIS) may be a driving force for the uptake of ozone on liquid organic aerosols and can also represent an important mechanism for the O3 deposition to the rivers and lakes.

  14. Desorption of 1,3,5-Trichlorobenzene from Multi-Walled Carbon Nanotubes: Impact of Solution Chemistry and Surface Chemistry

    Directory of Open Access Journals (Sweden)

    Sheikh Uddin

    2013-05-01

    Full Text Available The strong affinity of carbon nanotubes (CNTs to environmental contaminants has raised serious concern that CNTs may function as a carrier of environmental pollutants and lead to contamination in places where the environmental pollutants are not expected. However, this concern will not be realized until the contaminants are desorbed from CNTs. It is well recognized that the desorption of environmental pollutants from pre-laden CNTs varies with the environmental conditions, such as the solution pH and ionic strength. However, comprehensive investigation on the influence of solution chemistry on the desorption process has not been carried out, even though numerous investigations have been conducted to investigate the impact of solution chemistry on the adsorption of environmental pollutants on CNTs. The main objective of this study was to determine the influence of solution chemistry (e.g., pH, ionic strength and surface functionalization on the desorption of preloaded 1,3,5-trichlorobenzene (1,3,5-TCB from multi-walled carbon nanotubes (MWNTs. The results suggested that higher pH, ionic strength and natural organic matter in solution generally led to higher desorption of 1,3,5-TCB from MWNTs. However, the extent of change varied at different values of the tested parameters (e.g., pH 7. In addition, the impact of these parameters varied with MWNTs possessing different surface functional groups, suggesting that surface functionalization could considerably alter the environmental behaviors and impact of MWNTs.

  15. Training Course of Experimental Chemistry in the Nuclear Fuel Cycle: Solid State and Solution Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Ju hyeong; Park, Kwangheon; Kim, Tae hoon; Park, Hyoung gyu; Kim, Jisu [Kyunghee University, Yongin (Korea, Republic of); Song, Hyuk jin [Dongguk University, Gyeongju (Korea, Republic of); Lee, Chan ki; Kang, Do kyu; Jeong, Hyeon jun [UNIST, Ulsan (Korea, Republic of)

    2016-10-15

    In this experimental study program in Tohoku University, basic experiments were done by the participants. First one is the hydrogen reduction experiment of the mixture of UO{sub 2} and ZrO{sub 2}. Second one is to observe microscopic structure of solid solution of UO{sub 2} and ZrO{sub 2} using SEM/EDX and XRD system, simulated fuel debris. Third one is milking process of {sup 239}Np from {sup 243}Am by solvent extraction using Tri-n-Octylamine (TOA). Last one is solvent extraction in PUREX by the simulated mixed aqueous solution of U, {sup 85}Sr and {sup 239}Np which is represented minor actinide elements included in the spent nuclear fuel. Uranium is separated from aqueous phase to organic phase during solvent extraction procedure using TBP and dodecane. Also, neptunium can be extracted to organic phase as nitric acid concentration change. The extraction behavior of neptunium is different by oxidation state in aqueous phase. The behavior of neptunium is represented as a combined form of these oxidation states in experiment. Therefore, because the oxidation states of neptunium can be controlled by controlling the concentration of nitric acid, the extractability of neptunium can be controlled.

  16. Combining Medical Measurements from Diverse Sources: Experiences from Clinical Chemistry.

    Science.gov (United States)

    Bietenbeck, Andreas

    2016-01-01

    In health care, exchange of data is becoming increasingly important. However, it is still unclear how to interpret measurements of the same parameter from diverse data sources. In clinical chemistry point-of-care testing (POCT), e.g. for blood glucose, complements the analytical spectrum of central laboratories. Available data from "central laboratory", "professional POCT" and "non-professional" blood glucose measurements can be used to realistically simulate errors in different environments. The ability to classify the disease status or to detect a significant change based on these simulated measurements was assessed in several scenarios. Patients were simulated with realistic "true values" of blood glucose and a "diseased" or "non-diseased" status. To further simulate a change of blood glucose values, a random difference was created and classified as "significant" or "non-significant". Scientific literature was searched for accuracy and precision of blood glucose measurements in different environments. These values were used to calculate "measured values" from the "true values". In scenarios where only measurements from the same environment were combined the area under the ROC curve (AUC) was used to express classifier performance. Balanced accuracy was used for scenarios with a combination of measurements from different environments. Situations with and without prior knowledge of the data source were simulated separately. AUC for the classification of disease status remained around 0.68 in all scenarios. Median AUCs for the detection of a significant change ranged between 0.89 in the central laboratory and 0.76 in the non-professional environment. For the combination of different measurement environments median balanced accuracies reached 0.63 for the classification of the disease status and differed little between scenarios. Median balanced accuracy to detect a significant change ranged from 0.81 to 0.72. When there was no prior knowledge about the additional

  17. Pre-Service Chemistry Teachers' Competencies in the Laboratory: A Cross-Grade Study in Solution Preparation

    Science.gov (United States)

    Karatas, F. O.

    2016-01-01

    One of the prerequisites for chemistry teacher candidates is to demonstrate certain laboratory skills. This article aims to determine and discuss the competencies of pre-service chemistry teachers in a chemistry laboratory context working with solution chemistry content. The participants in this study consisted of a group of pre-service chemistry…

  18. Low temperature CO2 mineralization into basalt: solution chemistry and secondary mineral assemblages

    Science.gov (United States)

    Gysi, A.; Stefánsson, A.

    2009-12-01

    CO2 represents one of the most abundant acid supplies in nature and has an important impact on element fluxes and water chemistry on the Earth surface. CO2 emissions due to increased industrialization are causing an important imbalance in this surface system and affect the global climate. Therefore, different methods to trap CO2 are developed and studied in response to the CO2 increase. CO2 sequestration into secondary minerals is considered as one possible way of reducing those CO2 levels. The Carbfix project is a pilot study in SW Iceland aiming to inject CO2-loaded waters from the Hellisheidi geothermal powerplant into basaltic rock formations. The goal is to mineralize CO2 by reacting Ca+2, Mg+2 and Fe+2 ions released by the basalt into carbonates. We investigated the geochemical aspects of CO2-water-basalt interaction at pCO2 between 0-20 bar and temperatures of 25-40°C by combining experiments and numerical modelling. The aim of our studies are to gain a better understanding of the key reactions, mass fluxes and porosity changes associated to CO2-water-basalt interaction. Modelling results show that at low reaction progress (pH 8) the main stable minerals precipitating from solution are (Ca)-Mg-Fe clays, Ca-Mg carbonates and zeolites (Gysi and Stéfansson 2008). Laboratory experiments were performed by reacting basaltic glass with aqueous solutions initially saturated at pCO2 ranging between 0-10 bar at 40°C for 120 days. Results from solution chemistry show that there are three different element mobility behaviors: i) Si+4 and Al+3 dissolve non-stochiometrically and/or precipitate into secondary minerals independent of the intial pCO2 and the water/rock ratios used in the experiments, b) Ca+2 and Mg+2 dissolve stochiometrically independent of the initial pCO2, but precipitate into secondary minerals at high water/rock ratios and low initial pCO2 after about 100 days, c) elements like Fe show a mixed behavior from mobile to immobile depending on the

  19. Problems and solutions in quantum chemistry and physics

    CERN Document Server

    Johnson, Charles S

    1988-01-01

    Unusually varied problems, with detailed solutions, cover quantum mechanics, wave mechanics, angular momentum, molecular spectroscopy, scattering theory, more. 280 problems, plus 139 supplementary exercises.

  20. Tuning colloidal quantum dot band edge positions through solution-phase surface chemistry modification

    Science.gov (United States)

    Kroupa, Daniel M.; Vörös, Márton; Brawand, Nicholas P.; McNichols, Brett W.; Miller, Elisa M.; Gu, Jing; Nozik, Arthur J.; Sellinger, Alan; Galli, Giulia; Beard, Matthew C.

    2017-05-01

    Band edge positions of semiconductors determine their functionality in many optoelectronic applications such as photovoltaics, photoelectrochemical cells and light emitting diodes. Here we show that band edge positions of lead sulfide (PbS) colloidal semiconductor nanocrystals, specifically quantum dots (QDs), can be tuned over 2.0 eV through surface chemistry modification. We achieved this remarkable control through the development of simple, robust and scalable solution-phase ligand exchange methods, which completely replace native ligands with functionalized cinnamate ligands, allowing for well-defined, highly tunable chemical systems. By combining experiments and ab initio simulations, we establish clear relationships between QD surface chemistry and the band edge positions of ligand/QD hybrid systems. We find that in addition to ligand dipole, inter-QD ligand shell inter-digitization contributes to the band edge shifts. We expect that our established relationships and principles can help guide future optimization of functional organic/inorganic hybrid nanostructures for diverse optoelectronic applications.

  1. Solutions, Unit 5: Colligative Properties of Solutions. A Computer-Enriched Module for Introductory Chemistry. Student's Guide and Teacher's Guide.

    Science.gov (United States)

    Bader, Morris

    Presented are the teacher's guide and student manual for one of a series of self-instructional, computer-based learning modules for an introductory, undergraduate chemistry course. The student manual for this unit on the colligative properties of solutions includes objectives, prerequisites, pretest, discussion, and 20 problem sets. Included in…

  2. Fluctuation theory of solutions applications in chemistry, chemical engineering, and biophysics

    CERN Document Server

    Smith, Paul E

    2013-01-01

    There are essentially two theories of solutions that can be considered exact: the McMillan-Mayer theory and Fluctuation Solution Theory (FST). The first is mostly limited to solutes at low concentrations, while FST has no such issue. It is an exact theory that can be applied to any stable solution regardless of the number of components and their concentrations, and the types of molecules and their sizes. Fluctuation Theory of Solutions: Applications in Chemistry, Chemical Engineering, and Biophysics outlines the general concepts and theoretical basis of FST and provides a range of applications

  3. Noncovalent synthesis of nanostructures: combining coordination chemistry and hydrogen bonding

    NARCIS (Netherlands)

    Huck, W.T.S.; Huck, Wilhelm T.S.; Hulst, A.J.R.L.; Timmerman, P.; van Veggel, F.C.J.M.; Reinhoudt, David

    1997-01-01

    Rosettes that are held together by hydrogen bonds (see sketch on the right) were synthesized from metallodendrimers constructed by coordination chemistry. Two orthogonal, noncovalent interactions (metal-ligand and hydrogen bonding) were employed to build these nanosized dendrimers (M 7-28 kDa).

  4. The chemistry of nonaqueous solvents v.4 solution phenomena and aprotic solvents

    CERN Document Server

    Lagowski, J J

    1976-01-01

    The Chemistry of Nonaqueous Solvents, Volume IV: Solution Phenomena and Aprotic Solvents focuses on the chemistry of nonaqueous solvents, with emphasis on solution phenomena and aprotic solvents such as tetramethylurea, inorganic acid chlorides, cyclic carbonates, and sulfolane. This book is organized into seven chapters and begins with an overview of the theory of electrical conductivity and elementary experimental considerations, along with some of the interesting research on nonaqueous solvents. It then turns to a discussion on hydrogen bonding phenomena in nonaqueous systems as probed

  5. Combined LAURA-UPS solution procedure for chemically-reacting flows. M.S. Thesis

    Science.gov (United States)

    Wood, William A.

    1994-01-01

    A new procedure seeks to combine the thin-layer Navier-Stokes solver LAURA with the parabolized Navier-Stokes solver UPS for the aerothermodynamic solution of chemically-reacting air flowfields. The interface protocol is presented and the method is applied to two slender, blunted shapes. Both axisymmetric and three dimensional solutions are included with surface pressure and heat transfer comparisons between the present method and previously published results. The case of Mach 25 flow over an axisymmetric six degree sphere-cone with a noncatalytic wall is considered to 100 nose radii. A stability bound on the marching step size was observed with this case and is attributed to chemistry effects resulting from the noncatalytic wall boundary condition. A second case with Mach 28 flow over a sphere-cone-cylinder-flare configuration is computed at both two and five degree angles of attack with a fully-catalytic wall. Surface pressures are seen to be within five percent with the present method compared to the baseline LAURA solution and heat transfers are within 10 percent. The effect of grid resolution is investigated and the nonequilibrium results are compared with a perfect gas solution, showing that while the surface pressure is relatively unchanged by the inclusion of reacting chemistry the nonequilibrium heating is 25 percent higher. The procedure demonstrates significant, order of magnitude reductions in solution time and required memory for the three dimensional case over an all thin-layer Navier-Stokes solution.

  6. Solution chemistry and scaling in hot dry rock geothermal systems

    Energy Technology Data Exchange (ETDEWEB)

    Tester, J.W.; Holley, C.E. Jr.; Blatz, L.A.

    1977-01-01

    Field and laboratory experiments have focused on measuring the kinetics and equilibria associated with the transport of minerals from granite to circulating aqueous solutions. Presently two wellbores drilled to a depth of approximately 10,000 ft in the Valles Caldera region of the New Mexico Jemez mountains permit closed-loop circulation of fluid through a hydraulically fractured granite geothermal reservoir containing rock at 200/sup 0/C. Field measurements have dealth primarily with the buildup of dissolved and suspended material in water as it is circulated through the fractured region. Chemical treatment methods, involving the selective dissolution of quartz (SiO/sub 2/), a major component of granite, with sodium carbonate solutions have been employed to increase the in situ permeability of the rock matrix. Laboratory measurements have concentrated on identifying the effects of temperature, pH and chemical additives on the solubility of granite samples taken from the two test wellbores. Promising results from these solubility experiments are tested in a laboratory-scale circulating system to examine kinetic parameters influencing rock dissolution and reprecipitation (scaling) under conditions that simulate the in situ reservoir and heat exchange environments.

  7. A Study of First-Year Chemistry Students' Understanding of Solution Concentration at the Tertiary Level

    Science.gov (United States)

    de Berg, Kevin

    2012-01-01

    This paper reports on students' understanding of sugar concentration in aqueous solutions presented in two different modes: a visual submicroscopic mode for particles and a verbal mode referring to macroscopic amounts of sugar. One hundred and forty-five tertiary college students studying some form of first-year chemistry participated in the…

  8. Platinum metals-solution chemistry and separation methods (ion-exchange and solvent extraction)

    Energy Technology Data Exchange (ETDEWEB)

    Al-Bazi, S.J.; Chow, A. (Manitoba Univ., Winnipeg (Canada). Dept. of Chemistry)

    1984-10-01

    The effects of knowledge of the solution chemistry of the platinum metals on their separation by solvent extraction and ion-exchange methods are reviewed, for the period 1950 to 1983. The review concentrates on the chloro-complexes of these metals and indicates those areas which need more investigation or interpretation to provide adequate separational methods.

  9. Impacts of operating conditions and solution chemistry on osmotic membrane structure and performance

    KAUST Repository

    Wong, Mavis C.Y.

    2012-02-01

    Herein, we report on changes in the performance of a commercial cellulose triacetate (CTA) membrane, imparted by varied operating conditions and solution chemistries. Changes to feed and draw solution flow rate did not significantly alter the CTA membrane\\'s water permeability, salt permeability, or membrane structural parameter when operated with the membrane skin layer facing the draw solution (PRO-mode). However, water and salt permeability increased with increasing feed or draw solution temperature, while the membrane structural parameter decreased with increasing draw solution, possibly due to changes in polymer intermolecular interactions. High ionic strength draw solutions may de-swell the CTA membrane via charge neutralization, which resulted in lower water permeability, higher salt permeability, and lower structural parameter. This observed trend was further exacerbated by the presence of divalent cations which tends to swell the polymer to a greater extent. Finally, the calculated CTA membrane\\'s structural parameter was lower and less sensitive to external factors when operated in PRO-mode, but highly sensitive to the same factors when the skin layer faced the feed solution (FO-mode), presumably due to swelling/de-swelling of the saturated porous substructure by the draw solution. This is a first attempt aimed at systematically evaluating the changes in performance of the CTA membrane due to operating conditions and solution chemistry, shedding new insight into the possible advantages and disadvantages of this material in certain applications. © 2011 Elsevier B.V.

  10. Managing Zirconium Chemistry and Phase Compatibility in Combined Process Separations for Minor Actinide Partitioning

    Energy Technology Data Exchange (ETDEWEB)

    Wall, Nathalie [Washington State Univ., Pullman, WA (United States); Nash, Ken [Washington State Univ., Pullman, WA (United States); Martin, Leigh [Washington State Univ., Pullman, WA (United States)

    2017-03-17

    In response to the NEUP Program Supporting Fuel Cycle R&D Separations and Waste Forms call DEFOA- 0000799, this report describes the results of an R&D project focusing on streamlining separation processes for advanced fuel cycles. An example of such a process relevant to the U.S. DOE FCR&D program would be one combining the functions of the TRUEX process for partitioning of lanthanides and minor actinides from PUREX(UREX) raffinates with that of the TALSPEAK process for separating transplutonium actinides from fission product lanthanides. A fully-developed PUREX(UREX)/TRUEX/TALSPEAK suite would generate actinides as product(s) for reuse (or transmutation) and fission products as waste. As standalone, consecutive unit-operations, TRUEX and TALSPEAK employ different extractant solutions (solvating (CMPO, octyl(phenyl)-N,Ndiisobutylcarbamoylmethylphosphine oxide) vs. cation exchanging (HDEHP, di-2(ethyl)hexylphosphoric acid) extractants), and distinct aqueous phases (2-4 M HNO3 vs. concentrated pH 3.5 carboxylic acid buffers containing actinide selective chelating agents). The separate processes may also operate with different phase transfer kinetic constraints. Experience teaches (and it has been demonstrated at the lab scale) that, with proper control, multiple process separation systems can operate successfully. However, it is also recognized that considerable economies of scale could be achieved if multiple operations could be merged into a single process based on a combined extractant solvent. The task of accountability of nuclear materials through the process(es) also becomes more robust with fewer steps, providing that the processes can be accurately modeled. Work is underway in the U.S. and Europe on developing several new options for combined processes (TRUSPEAK, ALSEP, SANEX, GANEX, ExAm are examples). There are unique challenges associated with the operation of such processes, some relating to organic phase chemistry, others arising from the

  11. The effects of solution chemistry on the sticking efficiencies of viable Enterococcus faecalis: An atomic force microscopy and modeling study

    Science.gov (United States)

    Cail, Tracy L.; Hochella, Michael F.

    2005-06-01

    Atomic force microscopy (AFM) and Derjaguin-Landau-Verwey-Overbeek (DLVO) theory in combination with the interaction force boundary layer (IFBL) model have been used to empirically and theoretically calculate sticking efficiencies (α) of Enterococcus faecalis cells against a silica glass surface. Sticking efficiencies were calculated in solutions of varying pH and ionic strength and related to maximum distances of transport through a hypothetical soil block using colloid filtration theory. AFM measurements show that the repulsive and attractive forces between E. faecalis cells and a glass surface are a function of ionic strength but are less sensitive to changes in solution pH. Zeta (ζ)-potential measurements of the cells and glass surfaces correlate with these trends. Calculated DLVO energy profiles predict much greater sensitivity to changing solution chemistry. Sticking efficiencies derived from AFM measurements range from 9.6 × 10 -17 to 1 in solutions of low ionic strength (IS) and from 2.6 × 10 -33 to 1 at higher IS. Corresponding α values determined from DLVO theory are essentially zero in all tested solutions. Sticking efficiencies calculated in this study are smaller than values determined from column and field studies in similar systems; however, α derived from AFM data and the IFBL model more closely represent field data than do values calculated from DLVO energy values. A comparison with different methods of calculating α suggests that reversible adhesion may be significant in column-scale transport studies.

  12. Stable-isotope and solute-chemistry approaches to flow characterization in a forested tropical watershed, Luquillo Mountains, Puerto Rico

    Science.gov (United States)

    Scholl, Martha A.; Shanley, James B.; Murphy, Sheila F.; Willenbring, Jane K; Occhi, Marcie; González, Grizelle

    2015-01-01

    subsurface watershed flowpaths, and better understanding of shallow hillslope and deeper groundwater processes in the watershed will require sub-weekly data and detailed transit time modeling. A combined isotopic and solute chemistry approach can guide further studies to a more comprehensive model of the hydrology, and inform decisions for managing water supply with future changes in climate and land use.

  13. Differences in physical chemistry and dissolution rate of solid particle aerosols from solution pressurised inhalers.

    Science.gov (United States)

    Buttini, Francesca; Miozzi, Michele; Balducci, Anna Giulia; Royall, Paul G; Brambilla, Gaetano; Colombo, Paolo; Bettini, Ruggero; Forbes, Ben

    2014-04-25

    Solution composition alters the dynamics of beclomethasone diproprionate (BDP) particle formation from droplets emitted by pressurised metered dose inhalers (pMDIs). The hypothesis that differences in inhaler solutions result in different solid particle physical chemistry was tested using a suite of complementary calorimetric techniques. The atomisation of BDP-ethanol solutions from commercial HFA-pMDI produced aerodynamically-equivalent solid particle aerosols. However, differences in particle physico-chemistry (morphology and solvate/clathrate formation) were detected by differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and supported by hot stage microscopy (HSM). Increasing the ethanol content of the formulation from 8 to 12% (w/w), which retards the evaporation of propellant and slows the increase in droplet surface viscosity, enhanced the likelihood of particles drying with a smooth surface. The dissolution rate of BDP from the 12% (w/w) ethanol formulation-derived particles (63% dissolved over 120 min) was reduced compared to the 8% (w/w) ethanol formulation-derived particles (86% dissolved over 120 min). The addition of 0.01% (w/w) formoterol fumarate or 1.3% (w/w) glycerol to the inhaler solution modified the particles and reduced the BDP dissolution rate further to 34% and 16% dissolved in 120 min, respectively. These data provide evidence that therapeutic aerosols from apparently similar inhaler products, including those with similar aerodynamic performance, may behave non-equivalently after deposition in the lungs. Copyright © 2014 Elsevier B.V. All rights reserved.

  14. Advances in nanoscale alloys and intermetallics: low temperature solution chemistry synthesis and application in catalysis.

    Science.gov (United States)

    Jana, Subhra

    2015-11-21

    Based on the bottom-up chemistry techniques, the size, shape, and composition controlled synthesis of nanoparticles can now be achieved uniformly, which is of great importance to the nanoscience community as well as in modern catalysis research. The low-temperature solution-phase synthesis approach represents one of the most attractive strategies and has been utilized to synthesize nanoscale metals, alloys and intermetallics, including a number of new metastable phases. This perspective will highlight the solution-based nanoparticle synthesis techniques, a low-temperature platform, for the synthesis of size and shape-tunable nanoscale transition metals, alloys, and intermetallics from the literature, keeping a focus on the utility of these nanomaterials in understanding the catalysis. For each solution-based nanoparticle synthesis technique, a comprehensive overview has been given for the reported nanoscale metals, alloys, and intermetallics, followed by critical comments. Finally, their enhanced catalytic activity and durability as novel catalysts have been discussed towards several hydrogenation/dehydrogenation reactions and also for different inorganic to organic reactions. Hence, the captivating advantages of this controllable low-temperature solution chemistry approach have several important implications and together with them this approach provides a promising route to the development of next-generation nanostructured metals, alloys, and intermetallics since they possess fascinating properties as well as outstanding catalytic activity.

  15. A Designer Fluid For Aluminum Phase Change Devices: Aluminum Inorganic Aqueous Solutions (IAS) Chemistry and Experiments. Volume 2

    Science.gov (United States)

    2016-11-17

    Aluminum Inorganic Aqueous Solutions (IAS) Chemistry and Experiments Qi Yao and Ivan Catton University of California, Los Angeles 420 Westwood Plaza...FLUID FOR ALUMINUM PHASE CHANGE DEVICES, Vol II of III Aluminum Inorganic Aqueous Solutions (IAS) Chemistry and Experiments 5b. GRANT NUMBER 5c...results demonstrate that while there is good evidence that inorganic inhibitors can significantly reduce the production of NCG in an aluminum-water

  16. Modelling Detailed-Chemistry Effects on Turbulent Diffusion Flames using a Parallel Solution-Adaptive Scheme

    Science.gov (United States)

    Jha, Pradeep Kumar

    Capturing the effects of detailed-chemistry on turbulent combustion processes is a central challenge faced by the numerical combustion community. However, the inherent complexity and non-linear nature of both turbulence and chemistry require that combustion models rely heavily on engineering approximations to remain computationally tractable. This thesis proposes a computationally efficient algorithm for modelling detailed-chemistry effects in turbulent diffusion flames and numerically predicting the associated flame properties. The cornerstone of this combustion modelling tool is the use of parallel Adaptive Mesh Refinement (AMR) scheme with the recently proposed Flame Prolongation of Intrinsic low-dimensional manifold (FPI) tabulated-chemistry approach for modelling complex chemistry. The effect of turbulence on the mean chemistry is incorporated using a Presumed Conditional Moment (PCM) approach based on a beta-probability density function (PDF). The two-equation k-w turbulence model is used for modelling the effects of the unresolved turbulence on the mean flow field. The finite-rate of methane-air combustion is represented here by using the GRI-Mech 3.0 scheme. This detailed mechanism is used to build the FPI tables. A state of the art numerical scheme based on a parallel block-based solution-adaptive algorithm has been developed to solve the Favre-averaged Navier-Stokes (FANS) and other governing partial-differential equations using a second-order accurate, fully-coupled finite-volume formulation on body-fitted, multi-block, quadrilateral/hexahedral mesh for two-dimensional and three-dimensional flow geometries, respectively. A standard fourth-order Runge-Kutta time-marching scheme is used for time-accurate temporal discretizations. Numerical predictions of three different diffusion flames configurations are considered in the present work: a laminar counter-flow flame; a laminar co-flow diffusion flame; and a Sydney bluff-body turbulent reacting flow

  17. Growth of polycrystalline nickel hydroxide films from aqueous solution. Solution chemistry, deposition methods, film morphology and texture

    Energy Technology Data Exchange (ETDEWEB)

    Presto, Sabrina, E-mail: s.presto@ge.ieni.cnr.it [Institute of Energetics and Interphases, National Research Council, Via De Marini 6, I-16149, Genoa (Italy); Giraud, Damien [ESIREM, Université de Bourgogne, avenue Alain Savary 9, BP 47870, 21078 Dijon Cedex (France); Testino, Andrea [Chemical Process and Materials, Swiss Federal Institute of Technology Domain, Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Bottino, Carlo; Viviani, Massimo; Buscaglia, Vincenzo [Institute of Energetics and Interphases, National Research Council, Via De Marini 6, I-16149, Genoa (Italy)

    2014-02-03

    Deposition of functional ceramic films on different substrates by using soft aqueous solution processing can represent a cheap, low- energy and environmental friendly alternative to other film technologies. In this study β-Ni(OH){sub 2} polycrystalline films were grown on polytetrafluoroethylene, NiO, glass, copper, and Y:ZrO{sub 2} substrates from Ni{sup 2+}–NH{sub 4}OH aqueous solutions. A careful control of solution supersaturation was essential to induce heterogeneous nucleation on the substrate and film growth. This was realized through the gradual decomposition of the nickel amino complexes Ni(NH{sub 3}){sub n}{sup 2+} using two different methods. Thermodynamic modeling of the Ni–NH{sub 4}OH–H{sub 2}O system was used to provide some general indications for defining the experimental conditions most suitable for film deposition and understanding the role of solution chemistry on film formation. Film microstructure and texture can be controlled by varying the substrate, the ammonia concentration, the ammonia evaporation rate, the soaking time and by adding a surfactant like sodium dodecylbenzensulphonate. As a result, films with different morphologies and orientations, as well as a uniform decoration of the substrate surface with Ni(OH){sub 2} crystals, were obtained. The proposed method can be extended to the preparation of oxide and hydroxide films of other transition metals forming moderately stable amino complexes. - Highlights: • Polycrystalline films of Ni(OH){sub 2} were grown from Ni{sup 2+}–NH{sub 4}OH aqueous solution. • Experiments are supported by thermodynamic modeling. • Films were grown on different substrates, including plastic, glass, metal and ceramic. • Film morphology and texture are controlled by the substrate and physical–chemical variables.

  18. Influence of solution chemistry on the deposition and detachment kinetics of RNA on silica surfaces.

    Science.gov (United States)

    Shen, Yun; Kim, Hyunjung; Tong, Meiping; Li, Qingyun

    2011-02-01

    The deposition kinetics of RNA extracted from both virus and bacteria on silica surfaces were examined in both monovalent (NaCl) and divalent (CaCl(2)) solutions under a wide range of environmentally relevant ionic strength and pH conditions by utilizing a quartz crystal microbalance with dissipation (QCM-D). To better understand the RNA deposition mechanisms, QCM-D data were complemented by diffusion coefficients and zeta potentials of RNA as a function of examined solution chemistry conditions. Favorable deposition of RNA on poly-l-lysine-coated (positively charged) silica surfaces was governed by the convective-diffusive transport of RNA to the surfaces. The deposition kinetics of RNA on bare silica surfaces were controlled by classic Derjaguin-Landau-Verwey-Overbeek (DLVO) interactions. The presence of divalent cations (Ca(2+)) in solutions greatly enhanced the deposition kinetics of RNA on silica surfaces. Solution pH also affected the deposition behavior of RNA on silica surfaces. Release experiments showed that detachment of RNA from silica surfaces was significant in NaCl solutions, whereas, the deposited RNA on silica surfaces in CaCl(2) solutions was more likely to be irreversible. Copyright © 2010 Elsevier B.V. All rights reserved.

  19. Surface modification of carbon nanotubes via combination of mussel inspired chemistry and chain transfer free radical polymerization

    Energy Technology Data Exchange (ETDEWEB)

    Wan, Qing; Tian, Jianwen; Liu, Meiying; Zeng, Guangjian; Huang, Qiang [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang, 330031 (China); Wang, Ke; Zhang, Qingsong [Department of Chemistry and the Tsinghua Center for Frontier Polymer Research, Tsinghua University, Beijing, 100084 (China); Deng, Fengjie, E-mail: fengjiedeng@aliyun.com [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang, 330031 (China); Zhang, Xiaoyong, E-mail: xiaoyongzhang1980@gmail.com [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang, 330031 (China); Wei, Yen, E-mail: weiyen@tsinghua.edu.cn [Department of Chemistry and the Tsinghua Center for Frontier Polymer Research, Tsinghua University, Beijing, 100084 (China)

    2015-08-15

    Graphical abstract: A novel strategy combination of mussel inspired chemistry and chain transfer free radical polymerization has been developed for surface modification of carbon nanotubes with polymers for the first time. - Highlights: • Surface modification of CNTs via mussel inspired chemistry. • Preparation of aminated polymers through free radical polymerization. • Functionalized CNTs with aminated polymers via Michael addition reaction. • Highly dispersed CNTs in organic and aqueous solution. - Abstract: In this work, a novel strategy for surface modification of carbon nanotubes (CNTs) was developed via combination of mussel inspired chemistry and chain transfer free radical polymerization. First, pristine CNTs were functionalized with polydopamine (PDA), which is formed via self-polymerization of dopamine in alkaline conditions. These PDA functionalized CNTs can be further reacted with amino-terminated polymers (named as PDMC), which was synthesized through chain transfer free radical polymerization using cysteamine hydrochloride as chain transfer agent and methacryloxyethyltrimethyl ammonium chloride as the monomer. PDMC perfectly conjugated with CNT-PDA was ascertained by a series of characterization techniques including transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FT-IR), thermal gravimetric analysis (TGA) and X-ray photoelectron spectroscopy (XPS). The dispersibility of obtained CNT nanocomposites (named as CNT-PDA-PDMC) was further examined. Results showed that the dispersibility of CNT-PDA-PDMC in aqueous and organic solutions was obviously enhanced. Apart from PDMC, many other amino-terminated polymers can also be used to functionalization of CNTs via similar strategy. Therefore, the method described in this work should be a general strategy for fabrication various polymer nanocomposites.

  20. Characterisation of Crevice and Pit Solution Chemistries Using Capillary Electrophoresis with Contactless Conductivity Detector.

    Science.gov (United States)

    Nie, Mengyan; Wharton, Julian A; Cranny, Andy; Harris, Nick R; Wood, Robert J K; Stokes, Keith R

    2013-09-30

    The ability to predict structural degradation in-service is often limited by a lack of understanding of the evolving chemical species occurring within a range of different microenvironments associated with corrosion sites. Capillary electrophoresis (CE) is capable of analysing nanolitre solution volumes with widely disparate concentrations of ionic species, thereby producing accurate and reliable results for the analysis of the chemical compositions found within microenvironment corrosion solutions, such as those found at crevice and pit corrosion sites. In this study, CE with contactless conductivity detection (CCD) has been used to characterize pitting and crevice corrosion solution chemistries for the first time. By using the capillary electrophoresis with contactless conductivity detection (CE-CCD) system, direct and simultaneous detection of seven metal cations (Cu2+, Ni2+, Fe3+, Fe2+, Cr3+, Mn2+, and Al3+) and chloride anions was achieved with a buffer solution of 10 mM 2,6-pyridinedicarboxylic acid and 0.5 mM cetyltrimethylammonium hydroxide at pH 4 using a pre-column complexation method. The detection limits obtained for the metal cations and chloride anions were 100 and 10 ppb, respectively. The CE-CCD methodology has been demonstrated to be a versatile technique capable of speciation and quantifying the ionic species generated within artificial pit (a pencil electrode) and crevice corrosion geometries for carbon steels and nickel-aluminium bronze, thus allowing the evolution of the solution chemistry to be assessed with time and the identification of the key corrosion analyte targets for structural health monitoring.

  1. Characterisation of Crevice and Pit Solution Chemistries Using Capillary Electrophoresis with Contactless Conductivity Detector

    Directory of Open Access Journals (Sweden)

    Robert J.K. Wood

    2013-09-01

    Full Text Available The ability to predict structural degradation in-service is often limited by a lack of understanding of the evolving chemical species occurring within a range of different microenvironments associated with corrosion sites. Capillary electrophoresis (CE is capable of analysing nanolitre solution volumes with widely disparate concentrations of ionic species, thereby producing accurate and reliable results for the analysis of the chemical compositions found within microenvironment corrosion solutions, such as those found at crevice and pit corrosion sites. In this study, CE with contactless conductivity detection (CCD has been used to characterize pitting and crevice corrosion solution chemistries for the first time. By using the capillary electrophoresis with contactless conductivity detection (CE-CCD system, direct and simultaneous detection of seven metal cations (Cu2+, Ni2+, Fe3+, Fe2+, Cr3+, Mn2+, and Al3+ and chloride anions was achieved with a buffer solution of 10 mM 2,6-pyridinedicarboxylic acid and 0.5 mM cetyltrimethylammonium hydroxide at pH 4 using a pre-column complexation method. The detection limits obtained for the metal cations and chloride anions were 100 and 10 ppb, respectively. The CE-CCD methodology has been demonstrated to be a versatile technique capable of speciation and quantifying the ionic species generated within artificial pit (a pencil electrode and crevice corrosion geometries for carbon steels and nickel-aluminium bronze, thus allowing the evolution of the solution chemistry to be assessed with time and the identification of the key corrosion analyte targets for structural health monitoring.

  2. The Development of a Combined Search for a Heterogeneous Chemistry Database

    Directory of Open Access Journals (Sweden)

    Lulu Jiang

    2015-05-01

    Full Text Available A combined search, which joins a slow molecule structure search with a fast compound property search, results in more accurate search results and has been applied in several chemistry databases. However, the problems of search speed differences and combining the two separate search results are two major challenges. In this paper, two kinds of search strategies, synchronous search and asynchronous search, are proposed to solve these problems in the heterogeneous structure database and the property database found in ChemDB, a chemistry database owned by the Institute of Process Engineering, CAS. Their advantages and disadvantages under different conditions are discussed in detail. Furthermore, we applied these two searches to ChemDB and used them to screen for potential molecules that can work as CO2 absorbents. The results reveal that this combined search discovers reasonable target molecules within an acceptable time frame.

  3. Use of pulse radiolysis for the study of the chemistry of aqueous ozone and ozonide solutions

    DEFF Research Database (Denmark)

    Sehested, Knud; Holcman, Jerzy; Bjergbakke, Erling

    1986-01-01

    of a detailed mechanism. We have investigated the reaction mechanisms using pulse radiolysis in combination with a high pressure cell, rapid mixing and numerical simulation of the experiments. This study makes it possible to give a detailed description of the reaction mechanisms in terms of uni- and bimolecular......The chemistry of aqeous ozone, O3, and ozonide, O3−, is of great interest from a technological, environmental and scientific point of view. The literature about their aqueous chemistry is extensive, the reaction mechanisms are still not well understood. The ozonide anion is a free radical...... that is too unstable in aqueous media to be studied by classical means. Some properties of the aqueous ozonide radical ion have been elucidated earlier by means of the pulse radiolysis technique. The OH− catalyzed chain decomposition of aqueous ozone, 2O3→3O2, has not yet been rationalized in terms...

  4. Combination of Cyclodextrin and Ionic Liquid in Analytical Chemistry: Current and Future Perspectives.

    Science.gov (United States)

    Hui, Boon Yih; Raoov, Muggundha; Zain, Nur Nadhirah Mohamad; Mohamad, Sharifah; Osman, Hasnah

    2017-09-03

    The growth in driving force and popularity of cyclodextrin (CDs) and ionic liquids (ILs) as promising materials in the field of analytical chemistry has resulted in an exponentially increase of their exploitation and production in analytical chemistry field. CDs belong to the family of cyclic oligosaccharides composing of α-(1,4) linked glucopyranose subunits and possess a cage-like supramolecular structure. This structure enables chemical reactions to proceed between interacting ions, radical or molecules in the absence of covalent bonds. Conversely, ILs are an ionic fluids comprising of only cation and anion often with immeasurable vapor pressure making them as green or designer solvent. The cooperative effect between CD and IL due to their fascinating properties, have nowadays contributed their footprints for a better development in analytical chemistry nowadays. This comprehensive review serves to give an overview on some of the recent studies and provides an analytical trend for the application of CDs with the combination of ILs that possess beneficial and remarkable effects in analytical chemistry including their use in various sample preparation techniques such as solid phase extraction, magnetic solid phase extraction, cloud point extraction, microextraction, and separation techniques which includes gas chromatography, high-performance liquid chromatography, capillary electrophoresis as well as applications of electrochemical sensors as electrode modifiers with references to recent applications. This review will highlight the nature of interactions and synergic effects between CDs, ILs, and analytes. It is hoped that this review will stimulate further research in analytical chemistry.

  5. Solution chemistry of carbonate minerals and its effects on the flotation of hematite with sodium oleate

    Science.gov (United States)

    Li, Dong; Yin, Wan-zhong; Xue, Ji-wei; Yao, Jin; Fu, Ya-feng; Liu, Qi

    2017-07-01

    The effects of carbonate minerals (dolomite and siderite) on the flotation of hematite using sodium oleate as a collector were investigated through flotation tests, supplemented by dissolution measurements, solution chemistry calculations, zeta-potential measurements, Fourier transform infrared (FTIR) spectroscopic studies, and X-ray photoelectron spectroscopy (XPS) analyses. The results of flotation tests show that the presence of siderite or dolomite reduced the recovery of hematite and that the inhibiting effects of dolomite were stronger. Dissolution measurements, solution chemistry calculations, and flotation tests confirmed that both the cations (Ca2+ and Mg2+) and CO3 2- ions dissolved from dolomite depressed hematite flotation, whereas only the CO3 2- ions dissolved from siderite were responsible for hematite depression. The zeta-potential, FTIR spectroscopic, and XPS analyses indicated that Ca2+, Mg2+, and CO3 2- (HCO3 -) could adsorb onto the hematite surface, thereby hindering the adsorption of sodium oleate, which was the main reason for the inhibiting effects of carbonate minerals on hematite flotation.

  6. Effects of feed solution chemistry on low pressure reverse osmosis filtration of cesium and strontium.

    Science.gov (United States)

    Ding, Shiyuan; Yang, Yu; Huang, Haiou; Liu, Hengchen; Hou, Li-an

    2015-08-30

    The objective of this study was to identify the removal mechanisms of radionuclides by reverse osmosis (RO) membranes under conditions relevant to full-scale water treatment. For this purpose, the effects of feed solution chemistry on the removal of Cs and Sr by a low pressure RO system was investigated by systematically varying membrane surface charge, ionic composition, and organic matter concentrations. The results showed that the effects of solution chemistry on the filtration of Cs and Sr were related to their hydrated ionic radius, resulting in the predominance of the Donnan's effect and electrostatic interactions, respectively. Consequently, the rejection of Cs increased more pronouncedly than Sr with the increases of feed concentration. Due to the Donnan's effect, different anions decreased the rejection of Cs to different extents in accordance to the order of anions' radii as SO4(2-)>Cl(-)>NO3(-)>F(-). The variations in Sr rejection were influenced by the electrostatic interactions between Sr(2+) and the membrane. In addition, humic acid (HA) lowered the rejection of Cs and caused significant membrane flux decline, but did not change the rejection of Sr. Sr also aggravated HA fouling of the membrane. Copyright © 2015 Elsevier B.V. All rights reserved.

  7. Coupled effects of hydrodynamic and solution chemistry conditions on long-term nanoparticle transport and deposition in saturated porous media

    Science.gov (United States)

    This study aims to systematically explore the coupled effects of hydrodynamic and solution chemistry conditions on the long-term transport and deposition kinetics of nanoparticles (NPs) in saturated porous media. Column transport experiments were carried out at various solution ionic strengths (IS),...

  8. Chemistry?!

    Indian Academy of Sciences (India)

    Chemistry is the science of matter and of its transformations, and life is its highest expression. It provides structures endowed with properties and develops processes for the synthesis of structures. It plays a primordial role in our understanding of material phe- nomena, in our capability to act upon them, to modify them, to.

  9. Soil-solution chemistry in a low-elevation spruce-fir ecosystem, Howland, Maine

    Science.gov (United States)

    Fernandez, Ivan J.; Lawrence, Gregory B.; Son, Yowhan

    1995-01-01

    Soil solutions were collected monthly by tension and zero-tension lysimeters in a low-elevation red spruce stand in east-central Maine from May 1987 through December 1992. Soil solutions collected by Oa tension lysimeters had higher concentrations of most constituents than the Oa zero-tension lysimeters. In Oa horizon soil solutions growing season concentrations for SO4, Ca, and Mg averaged 57, 43, and 30 μmol L−1 in tension lysimeters, and 43, 28, and 19 μmol L−1 in zero-tension lysimeters, respectively. Because tension lysimeters remove water held by the soil at tensions up to 10 kPa, solutions are assumed to have more time to react with the soil compared to freely draining solutions collected by zero-tension lysimeters. Solutions collected in the Bs horizon by both types of collectors were similar which was attributed to the frequency of time periods when the water table was above the Bs lysimeters. Concentrations of SO4 and NO3 at this site were lower than concentrations reported for most other eastern U.S. spruce-fir sites, but base cation concentrations fell in the same range. Aluminum concentrations in this study were also lower than reported for other sites in the eastern U.S. and Ca/Al ratios did not suggest inhibition of Ca uptake by roots. Concentrations of SO4, Ca, K, and Cl decreased significantly in both the Oa and Bs horizons over the 56-month sampling period, which could reflect decreasing deposition rates for sulfur and base cations, climatic influences, or natural variation. A longer record of measured fluxes will be needed to adequately define temporal trends in solution chemistry and their causes.

  10. Functionalized Polymers-Emerging Versatile Tools for Solution-Phase Chemistry and Automated Parallel Synthesis.

    Science.gov (United States)

    Kirschning, Andreas; Monenschein, Holger; Wittenberg, Rüdiger

    2001-02-16

    As part of the dramatic changes associated with the need for preparing compound libraries in pharmaceutical and agrochemical research laboratories, industry searches for new technologies that allow for the automation of synthetic processes. Since the pioneering work by Merrifield polymeric supports have been identified to play a key role in this field however, polymer-assisted solution-phase synthesis which utilizes immobilized reagents and catalysts has only recently begun to flourish. Polymer-assisted solution-phase synthesis has various advantages over conventional solution-phase chemistry, such as the ease of separation of the supported species from a reaction mixture by filtration and washing, the opportunity to use an excess of the reagent to force the reaction to completion without causing workup problems, and the adaptability to continuous-flow processes. Various strategies for employing functionalized polymers stoichiometrically have been developed. Apart from reagents that are covalently or ionically attached to the polymeric backbone and which are released into solution in the presence of a suitable substrate, scavenger reagents play an increasingly important role in purifying reaction mixtures. Employing functionalized polymers in solution-phase synthesis has been shown to be extremely useful in automated parallel synthesis and multistep sequences. So far, compound libraries containing as many as 88 members have been generated by using several polymer-bound reagents one after another. Furthermore, it has been demonstrated that complex natural products like the alkaloids (+/-)-oxomaritidine and (+/-)-epimaritidine can be prepared by a sequence of five and six consecutive polymer-assisted steps, respectively, and the potent analgesic compound (+/-)-epibatidine in twelve linear steps ten of which are based on functionalized polymers. These developments reveal the great future prospects of polymer-assisted solution-phase synthesis.

  11. Beyond temperature: Clumped isotope signatures in dissolved inorganic carbon species and the influence of solution chemistry on carbonate mineral composition

    Science.gov (United States)

    Tripati, Aradhna K.; Hill, Pamela S.; Eagle, Robert A.; Mosenfelder, Jed L.; Tang, Jianwu; Schauble, Edwin A.; Eiler, John M.; Zeebe, Richard E.; Uchikawa, Joji; Coplen, Tyler B.; Ries, Justin B.; Henry, Drew

    2015-10-01

    ;Clumped-isotope; thermometry is an emerging tool to probe the temperature history of surface and subsurface environments based on measurements of the proportion of 13C and 18O isotopes bound to each other within carbonate minerals in 13C18O16O22- groups (heavy isotope ;clumps;). Although most clumped isotope geothermometry implicitly presumes carbonate crystals have attained lattice equilibrium (i.e., thermodynamic equilibrium for a mineral, which is independent of solution chemistry), several factors other than temperature, including dissolved inorganic carbon (DIC) speciation may influence mineral isotopic signatures. Therefore we used a combination of approaches to understand the potential influence of different variables on the clumped isotope (and oxygen isotope) composition of minerals. We conducted witherite precipitation experiments at a single temperature and at varied pH to empirically determine 13C-18O bond ordering (Δ47) and δ18O of CO32- and HCO3- molecules at a 25 °C equilibrium. Ab initio cluster models based on density functional theory were used to predict equilibrium 13C-18O bond abundances and δ18O of different DIC species and minerals as a function of temperature. Experiments and theory indicate Δ47 and δ18O compositions of CO32- and HCO3- ions are significantly different from each other. Experiments constrain the Δ47-δ18O slope for a pH effect (0.011 ± 0.001; 12 ⩾ pH ⩾ 7). Rapidly-growing temperate corals exhibit disequilibrium mineral isotopic signatures with a Δ47-δ18O slope of 0.011 ± 0.003, consistent with a pH effect. Our theoretical calculations for carbonate minerals indicate equilibrium lattice calcite values for Δ47 and δ18O are intermediate between HCO3- and CO32-. We analyzed synthetic calcites grown at temperatures ranging from 0.5 to 50 °C with and without the enzyme carbonic anhydrase present. This enzyme catalyzes oxygen isotopic exchange between DIC species and is present in many natural systems. The two

  12. Beyond temperature: Clumped isotope signatures in dissolved inorganic carbon species and the influence of solution chemistry on carbonate mineral composition

    Science.gov (United States)

    Tripati, Aradhna K.; Hill, Pamela S.; Eagle, Robert A.; Mosenfelder, Jed L.; Tang, Jianwu; Schauble, Edwin A.; Eiler, John M.; Zeebe, Richard E.; Uchikawa, Joji; Coplen, Tyler B.; Ries, Justin B.; Henry, Drew

    2015-01-01

    “Clumped-isotope” thermometry is an emerging tool to probe the temperature history of surface and subsurface environments based on measurements of the proportion of 13C and 18O isotopes bound to each other within carbonate minerals in 13C18O16O22- groups (heavy isotope “clumps”). Although most clumped isotope geothermometry implicitly presumes carbonate crystals have attained lattice equilibrium (i.e., thermodynamic equilibrium for a mineral, which is independent of solution chemistry), several factors other than temperature, including dissolved inorganic carbon (DIC) speciation may influence mineral isotopic signatures. Therefore we used a combination of approaches to understand the potential influence of different variables on the clumped isotope (and oxygen isotope) composition of minerals.We conducted witherite precipitation experiments at a single temperature and at varied pH to empirically determine 13C-18O bond ordering (Δ47) and δ18O of CO32- and HCO3- molecules at a 25 °C equilibrium. Ab initio cluster models based on density functional theory were used to predict equilibrium 13C-18O bond abundances and δ18O of different DIC species and minerals as a function of temperature. Experiments and theory indicate Δ47 and δ18O compositions of CO32- and HCO3- ions are significantly different from each other. Experiments constrain the Δ47-δ18O slope for a pH effect (0.011 ± 0.001; 12 ⩾ pH ⩾ 7). Rapidly-growing temperate corals exhibit disequilibrium mineral isotopic signatures with a Δ47-δ18O slope of 0.011 ± 0.003, consistent with a pH effect.Our theoretical calculations for carbonate minerals indicate equilibrium lattice calcite values for Δ47 and δ18O are intermediate between HCO3− and CO32−. We analyzed synthetic calcites grown at temperatures ranging from 0.5 to 50 °C with and without the enzyme carbonic anhydrase present. This enzyme catalyzes oxygen isotopic exchange between DIC species and is present in many

  13. Effect of solution chemistry on multi-walled carbon nanotube deposition and mobilization in clean porous media.

    Science.gov (United States)

    Tian, Yuan; Gao, Bin; Wu, Lei; Muñoz-Carpena, Rafael; Huang, Qingguo

    2012-09-15

    There are increasing concerns over the environmental impact and health risks of carbon nanotubes (CNTs) because they may be released into soil and groundwater systems. The present work systematically investigated the transport, deposition, and mobilization behaviors of multi-walled carbon nanotubes (MWNTs) in saturated columns packed with acid-cleaned glass beads and quartz sand of two different grain sizes. Combined effects of pH (5.6 and 10) and ionic strength (IS: DI water, 1mM, and 10mM) on the fate and transport of the MWNTs in the columns were examined. MWNTs were relatively mobile in all the tested conditions with DI water as the experimental solution. Their deposition in the saturated porous media, however, was very sensitive to solution chemistry, particularly IS. Slight increase in solution IS (1 mM) caused strong deposition of MWNTs in both quartz sand (>44%) and glass beads (>39%). Mobilization experimental results indicated that most of the MWNT attachment (>73%) to the porous media was irreversible and reduction in solution IS only caused a small portion of re-entrainment (deposited MWNT for all the tested conditions. This indicates that more MWNTs are trapped in the primary minimum, although the deposition of MWNTs in saturated porous media occurs in both primary and secondary minimum. It is suggested that, under unfavorable conditions, weak associated MWNTs in the secondary minimum may be transferred into the primary minimum due to the effect of hydrodynamic force and/or local favorable sites associated with surface heterogeneity. Copyright © 2012 Elsevier B.V. All rights reserved.

  14. Chemical solution deposited lanthanum zirconium oxide thin films: Synthesis and chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Chen, H.S., E-mail: sean.chen@cantab.net [Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge CB2 3QZ (United Kingdom); Kumar, R.V.; Glowacki, B.A. [Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge CB2 3QZ (United Kingdom)

    2010-07-01

    Pyrochlore lanthanum zirconium oxide (LZO) thin films textured along <4 0 0> are synthesized using lanthanum acetate hydrate, zirconium propoxide, propionic acid, acetic acid glacial, and methanol as precursors. The materials growth and chemistry are investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), and thermal gravimetric analysis (TGA). The formation of inkjet printed LZO films on Ni-5%W tape is found to be based on the decomposition of the LZO precursor solution. In the annealing process, Zr metal-oxides bonds are first eliminated between 150 and 250 deg. C, while carboxylates from precursors remain in LZO after the annealing carried out at 900 {sup o}C for an hour. Annealed LZO films have dense and smooth structure that are composed of nanoparticles sizing 10-15 nm and some pinholes sizing 25-35 nm accounted for less than 0.1% of the area are observed.

  15. Inkjet printing for biosensor fabrication: combining chemistry and technology for advanced manufacturing.

    Science.gov (United States)

    Li, Jia; Rossignol, Fabrice; Macdonald, Joanne

    2015-06-21

    Inkjet printing is emerging at the forefront of biosensor fabrication technologies. Parallel advances in both ink chemistry and printers have led to a biosensor manufacturing approach that is simple, rapid, flexible, high resolution, low cost, efficient for mass production, and extends the capabilities of devices beyond other manufacturing technologies. Here we review for the first time the factors behind successful inkjet biosensor fabrication, including printers, inks, patterning methods, and matrix types. We discuss technical considerations that are important when moving beyond theoretical knowledge to practical implementation. We also highlight significant advances in biosensor functionality that have been realised through inkjet printing. Finally, we consider future possibilities for biosensors enabled by this novel combination of chemistry and technology.

  16. Surface chemistry mediated assembly of polymer-grafted nanorods in solution and polymer matrices

    Science.gov (United States)

    Ferrier, Robert Charles, Jr.

    In the dissertation, I investigate ways to assemble nanorods, typically made of gold, in solution and polymer matrices by controlling surface chemistry. Gold nanorods were anisotropically functionalized with polymer on the side and alkane dithiol on the end causing the gold nanorods to spontaneously assemble in solution. The assembly could be tuned by controlling the incubation time which affected the solution absorbance due to plasmon coupling. Linked gold nanorods were cast in polymer thin films and their optical properties were imparted to the film. This anisotropic functionalization method was utilized to placed DNA or peptides on the ends of the gold nanorods allowing for reversibly assembly. In the case of DNA, assembly was reversed upon heating and could be tuned by controlling the concentration of the complimentary DNA strand. In the case of the peptide, assembly was triggered by the presence of Zn 2+ ions and could be reversed by adding in a chelater. Anisotropic modification of the nanorods could also be used to assemble organic semiconductors around the nanorods at specific facets. Here, organic semiconductors rhodamine-B, 5(6)-carboxyfluorescein, and cyanine-3 were assembled onto the surface of gold nanorods. By tuning the surface chemistry the organic semiconductors would assemble around the nanorods in different ways which resulted in unique optical properties. The dispersion of PMMA-grafted mesoscopic iron-oxide rods in polymer matrices was studied by varying the PMMA brush molecular weight (N) polymer matrix molecular weight (P), and polymer matrix type. Here, we found that the ratio of P/N and matrix type had little effect on dispersion of iron-oxide mesorods. N was found to be the main factor that determined dispersion, which is attributed to the large size of the mesorods. Long PS and short PMMA brushes were grafted to gold nanorod surfaces and the dispersion of this system in PS and PMMA was investigated by controlling matrix molecular weight

  17. Influence of solution chemistry on the boron content in inorganic calcite grown in artificial seawater

    Science.gov (United States)

    Uchikawa, Joji; Harper, Dustin T.; Penman, Donald E.; Zachos, James C.; Zeebe, Richard E.

    2017-12-01

    The ratio of boron to calcium (B/Ca) in marine biogenic carbonates has been proposed as a proxy for properties of seawater carbonate chemistry. Applying this proxy to planktic foraminifera residing in the surface seawater largely in equilibrium with the atmosphere may provide a valuable handle on past atmospheric CO2 concentrations. However, precise controls on B/Ca in planktic foraminifera remain enigmatic because it has been shown to depend on multiple physicochemical seawater properties. To help establish a firm inorganic basis for interpreting the B/Ca records, we examined the effect of a suite of chemical parameters ([Ca2+], pH, [DIC], salinity and [PO43-]) on B/Ca in inorganic calcite precipitated in artificial seawater. These parameters were primarily varied individually while keeping all others constant, but we also tested the influence of pH and [DIC] at a constant calcite precipitation rate (R) by concurrent [Ca2+] adjustments. In the simple [Ca2+], pH and [DIC] experiments, both R and B/Ca increased with these parameters. In the pH-[Ca2+] and [DIC]-[Ca2+] experiments at constant R, on the other hand, B/Ca was invariant at different pH and decreased with [DIC], respectively. These patterns agree with the behavior of solution [BTotal/DIC] ratio such that, at a fixed [BTotal], it is independent of pH but decreases with [DIC]. Based on these results, R and [BTotal/DIC] ratio appear to be the primary controls on B/Ca in inorganic calcite, suggesting that both B(OH)4- and B(OH)3 are possibly involved in B incorporation. Moreover, B/Ca modestly increased with salinity and [PO43-]. Inorganic calcite precipitated at higher R and in the presence of oxyanions such as SO42- and PO43- in growth solutions often undergoes surface roughening due to formation of crystallographic defects, vacancies and, occasionally, amorphous/hydrous CaCO3. These non-lattice sites may provide additional space for B, particularly B(OH)3. Consequently, besides the macroscopic influence of

  18. Adsorption and desorption of dissolved organic matter by carbon nanotubes: Effects of solution chemistry.

    Science.gov (United States)

    Engel, Maya; Chefetz, Benny

    2016-06-01

    Increasing use of carbon nanotubes (CNTs) has led to their introduction into the environment where they can interact with dissolved organic matter (DOM). This study focuses on solution chemistry effects on DOM adsorption/desorption processes by single-walled CNTs (SWCNTs). Our data show that DOM adsorption is controlled by the attachment of DOM molecules to the SWCNTs, and that the initial adsorption rate is dependent on solution parameters. Adsorbed amount of DOM at high ionic strength was limited, possibly due to alterations in SWCNT bundling. Desorption of DOM performed at low pH resulted in additional DOM adsorption, whereas at high pH, adsorbed DOM amount decreased. The extent of desorption conducted at increased ionic strength was dependent on pre-adsorbed DOM concentration: low DOM loading stimulated additional adsorption of DOM, whereas high DOM loading facilitated release of adsorbed DOM. Elevated ionic strength and increased adsorbed amount of DOM reduced the oxidation temperature of the SWCNTs, suggesting that changes in the assembly of the SWCNTs had occurred. Moreover, DOM-coated SWCNTs at increased ionic strength provided fewer sites for atrazine adsorption. This study enhances our understanding of DOM-SWCNT interactions in aqueous systems influenced by rapid changes in salinity, and facilitates potential use of SWCNTs in water-purification technologies. Copyright © 2016 Elsevier Ltd. All rights reserved.

  19. Effects of wood ash on soil solution and chemistry of leaves in a beech stand

    Energy Technology Data Exchange (ETDEWEB)

    Tothova, Slavka [Forest Research Inst., Kolice (Slovakia)

    2005-07-01

    The short-term effects of wood ash fertilization on chemistry of soil solution and leaves were investigated in 4-year-old beech stand (Fagus sylvatica L.) on dystric cambisol in Central Spis. Four plots - the control plot and three plots with different ash treatments (different dose, date and method of application) were established. Plate lysimeters were installed under the upper layer of soil in depth 2 cm and 20 cm on the control plot and plot P1 with addition of wood ash 5 t/ha on the whole surface. Soil solution was collected in May - October 2002 every two weeks. Composite samples, which represent a one - month period, were analysed for pH, K, Ca, Mg, and NO{sub 3} {sup -}. The leaves were collected 4 or 10 months after the treatment and analysed on Ca, K, Mg, P, S, N and heavy metals Cd, Pb, Cr and Hg. In the ash treatment the content of macronutrient increased (mainly K, Ca). Addition of ash did not increase of the content heavy metal in leaves.

  20. Hysteresis of colloid retention and release in saturated porous media during transients in solution chemistry.

    Science.gov (United States)

    Torkzaban, Saeed; Kim, Hyunjung N; Simunek, Jiri; Bradford, Scott A

    2010-03-01

    Saturated packed column and micromodel transport studies were conducted to gain insight on mechanisms of colloid retention and release under unfavorable attachment conditions. The initial deposition of colloids in porous media was found to be a strongly coupled process that depended on solution chemistry and pore space geometry. During steady state chemical conditions, colloid deposition was not a readily reversible process, and micromodel photos indicated that colloids were immobilized in the presence of fluid drag. Upon stepwise reduction in eluting solution ionic strength (IS), a sharp release of colloids occurred in each step which indicates that colloid retention depends on a balance of applied (hydrodynamic) and resisting (adhesive) torques which varied with pore space geometry, surface roughness, and interaction energy. When the eluting fluid IS was reduced to deionized water, the final retention locations occurred near grain-grain contacts, and colloid aggregation was sometimes observed in micromodel experiments. Significant amounts of colloid retention hysteresis with IS were observed in the column experiments, and it depended on the porous medium (glass beads compared with sand), the colloid size (1.1 and 0.5 mum), and on the initial deposition IS. These observations were attributed to weak adhesive interactions that depended on the double layer thickness (e.g., the depth of the secondary minimum and/or nanoscale heterogeneity), colloid mass transfer on the solid phase to regions where the torque and force balances were favorable for retention, the number and extent of grain-grain contacts, and surface roughness.

  1. EGSIEM combination service: combination of GRACE monthly K-band solutions on normal equation level

    Science.gov (United States)

    Meyer, Ulrich; Jean, Yoomin; Arnold, Daniel; Jäggi, Adrian

    2017-04-01

    The European Gravity Service for Improved Emergency Management (EGSIEM) project offers a scientific combination service, combining for the first time monthly GRACE gravity fields of different analysis centers (ACs) on normal equation (NEQ) level and thus taking all correlations between the gravity field coefficients and pre-eliminated orbit and instrument parameters correctly into account. Optimal weights for the individual NEQs are commonly derived by variance component estimation (VCE), as is the case for the products of the International VLBI Service (IVS) or the DTRF2008 reference frame realisation that are also derived by combination on NEQ-level. But variance factors are based on post-fit residuals and strongly depend on observation sampling and noise modeling, which both are very diverse in case of the individual EGSIEM ACs. These variance factors do not necessarily represent the true error levels of the estimated gravity field parameters that are still governed by analysis noise. We present a combination approach where weights are derived on solution level, thereby taking the analysis noise into account.

  2. Solutions, Unit 2: Molarity, Molality, Concentration Conversions. A Computer-Enriched Module for Introductory Chemistry. Student's Guide and Teacher's Guide.

    Science.gov (United States)

    Bader, Morris

    Presented are the teacher's guide and student manual for one of a series of self-instructional, computer-based learning modules for an introductory, undergraduate chemistry course. The student module for this solution concentration unit includes objectives, prerequisites, pretest, discussion, and 20 problem sets. Included in the teacher's guide…

  3. Identification of Copper(II) Complexes in Aqueous Solution by Electron Spin Resonance: An Undergraduate Coordination Chemistry Experiment.

    Science.gov (United States)

    Micera, G.; And Others

    1984-01-01

    Background, procedures, and results are provided for an experiment which examines, through electron spin resonance spectroscopy, complex species formed by cupric and 2,6-dihydroxybenzoate ions in aqueous solutions. The experiment is illustrative of several aspects of inorganic and coordination chemistry, including the identification of species…

  4. Coupled effects of solution chemistry and hydrodynamics on the mobility and transport of quantum dot nanomaterials in the Vadose Zone

    Science.gov (United States)

    To investigate the coupled effects of solution chemistry and vadose zone processes on the mobility of quantum dot (QD) nanoparticles, laboratory scale transport experiments were performed. The complex coupled effects of ionic strength, size of QD aggregates, surface tension, contact angle, infiltrat...

  5. Transport of E. coli D21g with runoff water under different solution chemistry conditions and surface slopes

    Science.gov (United States)

    Tracer and indicator microbe runoff experiments were conducted to investigate the influence of solution chemistry on the transport, retention, and release of Escherichia coli D21g. Experiments were conducted in a chamber (2.25 m long, 0.15 m wide, and 0.16 m high) packed with ultrapure quartz sand (...

  6. Ciprofloxacin adsorption on graphene and granular activated carbon: kinetics, isotherms, and effects of solution chemistry.

    Science.gov (United States)

    Zhu, Xuan; Tsang, Daniel C W; Chen, Feng; Li, Shiyu; Yang, Xin

    2015-01-01

    Ciprofloxacin (CIP) is a commonly used antibiotic and widely detected in wastewaters and farmlands nowadays. This study evaluated the efficacy of next-generation adsorbent (graphene) and conventional adsorbent (granular activated carbon, GAC) for CIP removal. Batch experiments and characterization tests were conducted to investigate the adsorption kinetics, equilibrium isotherms, thermodynamic properties, and the influences of solution chemistry (pH, ionic strength, natural organic matter (NOM), and water sources). Compared to GAC, graphene showed significantly faster adsorption and reached equilibrium within 3 min, confirming the rapid access of CIP into the macroporous network of high surface area of graphene as revealed by the Brunner-Emmet-Teller measurements analysis. The kinetics was better described by a pseudo-second-order model, suggesting the importance of the initial CIP concentration related to surface site availability of graphene. The adsorption isotherm on graphene followed Langmuir model with a maximum adsorption capacity of 323 mg/g, which was higher than other reported carbonaceous adsorbents. The CIP adsorption was thermodynamically favourable on graphene and primarily occurred through π - π interaction, according to the FTIR spectroscopy. While the adsorption capacity of graphene decreased with increasing solution pH due to the speciation change of CIP, the adverse effects of ionic strength (0.01-0.5 mol L(-1)), presence of NOM (5 mg L⁻¹), and different water sources (river water or drinking water) were less significant on graphene than GAC. These results indicated that graphene can serve as an alternative adsorbent for CIP removal in commonly encountered field conditions, if proper separation and recovery is available in place.

  7. Conditioning sulfidic mine waste for growth of Agrostis capillaris--impact on solution chemistry.

    Science.gov (United States)

    Sjöberg, Viktor; Karlsson, Stefan; Grandin, Anna; Allard, Bert

    2014-01-01

    Contamination of the environment due to mining and mineral processing is an urgent problem worldwide. It is often desirable to establish a grass cover on old mine waste since it significantly decreases the production of leachates. To obtain sustainable growth, it is often necessary to improve several properties of the waste such as water-holding capacity, nutrient status, and toxicity. This can be done by addition of organic materials such as wood residues, e.g., compost. In this study, we focus on the solution chemistry of the leachates when a substrate containing historic sulfidic mine waste mixed with 30 % (volume) bark compost is overgrown by Agrostis capillaris. The pot experiments also included other growth-promoting additives (alkaline material, mycorrhiza, and metabolizable carbon) to examine whether a more sustainable growth could be obtained. Significant changes in the plant growth and in the leachates composition were observed during 8 weeks of growth. It was concluded that in this time span, the growth of A. capillaris did not affect the composition of the leachates from the pots. Instead, the composition of the leachates was determined by interactions between the bark compost and the mine waste. Best growth of A. capillaris was obtained when alkaline material and mycorrhiza or metabolizable carbon was added to the substrate.

  8. Effects of different combinations of Hoagland's solution and Azolla ...

    African Journals Online (AJOL)

    ALAN

    2013-04-17

    Apr 17, 2013 ... The assessments of photosynthetic rate, stomatal conductance, evapotranspiration, intercellular CO2 concentration and chlorophyll content in Beta vulgaris subsp. cycla 'Fordhook Giant' grown in hydroponic cultures containing different compositions of hydroponic solutions were evaluated in this study.

  9. New interaction solutions to the combined KdV–mKdV equation from CTE method

    Directory of Open Access Journals (Sweden)

    Hengchun Hu

    2016-10-01

    Full Text Available The consistent tanh expansion (CTE method is developed for the combined KdV–mKdV equation. The combined KdV–mKdV equation is proved to be CTE solvable. New exact interaction solutions such as soliton–cnoidal wave solutions, soliton–periodic wave solutions for the combined KdV–mKdV equation are given out analytically and graphically.

  10. Assessment of a sequential extraction protocol by examining solution chemistry and mineralogical evolution

    Science.gov (United States)

    Maubec, Nicolas; Pauwels, Hélène; Noël, Hervé; Bourrat, Xavier

    2015-04-01

    Knowledge of the behavior of heavy metals, such as copper and zinc in sediments, is a key factor to improve the management of rivers. The mobility of these metals, which may be harmful to the environment, depends directly on their concentration and speciation , which in turn depend on physico-chemical parameters such as mineralogy of the sediment fraction, pH, redox potential, salinity etc ... (Anderson et al., 2000; Sterckeman et al., 2004; Van Oort et al., 2008). Several methods based on chemical extractions are currently applied to assess the behavior of heavy metals in soils and sediments. Among them, sequential extraction procedure is widely used in soil and sediment science and provides details about the origin, biological and physicochemical availability, mobilization and transports of trace metals elements. It is based on the use of a series of extracting reagents to extract selectively heavy metals according to their association within the solid phase (Cornu and Clozel, 2000) including the following different fraction : exchangeable, bound to carbonates, associated to oxides (reducible fraction), linked to organic matter and sulfides (oxidizable fraction) as well as silicate minerals so called residual fraction (Hickey and Kittrick, 1984; Tessier et al., 1979). Consequently sequential extraction method is expected to simulate a lot of potential natural and anthropogenic modifications of environmental conditions (Arey et al., 1999; Brannon and Patrick, 1987; Hickey and Kittrick, 1984; La Force et al., 1999; Tessier et al., 1979). For three decades, a large number of protocols has been proposed, characterized by specific reagents and experimental conditions (concentrations, number of steps, extraction orders and solid/solution ratio) (Das et al., 1995; Gomez Ariza et al., 2000; Quevauviller et al., 1994; Rauret, 1998; Tack and Verloo, 1995), but it appeared that several of them suffer from a lack of selectivity of applied reagents: besides target ones, some

  11. Major Successes of Theory-and-Experiment-Combined Studies in Surface Chemistry and Heterogeneous Catalysis.

    Energy Technology Data Exchange (ETDEWEB)

    Somorjai, Gabor A.; Li, Yimin

    2009-11-21

    Experimental discoveries followed by theoretical interpretations that pave the way of further advances by experimentalists is a developing pattern in modern surface chemistry and catalysis. The revolution of modern surface science started with the development of surface-sensitive techniques such as LEED, XPS, AES, ISS and SIMS, in which the close collaboration between experimentalists and theorists led to the quantitative determination of surface structure and composition. The experimental discovery of the chemical activity of surface defects and the trends in the reactivity of transitional metals followed by the explanations from the theoretical studies led to the molecular level understanding of active sites in catalysis. The molecular level knowledge, in turn, provided a guide for experiments to search for new generation of catalysts. These and many other examples of successes in experiment-and-theory-combined studies demonstrate the importance of the collaboration between experimentalists and theorists in the development of modern surface science.

  12. Effects of different combinations of Hoagland's solution and Azolla ...

    African Journals Online (AJOL)

    The assessments of photosynthetic rate, stomatal conductance, evapotranspiration, intercellular CO2 concentration and chlorophyll content in Beta vulgaris subsp. cycla 'Fordhook Giant' grown in hydroponic cultures containing different compositions of hydroponic solutions were evaluated in this study. The aim of the study ...

  13. Analytic Solutions of the Space-Time Fractional Combined KdV-mKdV Equation

    Directory of Open Access Journals (Sweden)

    Emad A.-B. Abdel-Salam

    2015-01-01

    Full Text Available The fractional mapping method is proposed to solve fractional differential equations. To illustrate the effectiveness of the method, we discuss the space-time fractional combined KdV-mKdV equation. Many types of exact analytical solutions are obtained. The solutions include generalized trigonometric and hyperbolic functions solutions. These solutions are useful to understand the mechanisms of the complicated nonlinear physical phenomena and fractional differential equations. Among these solutions, some are found for the first time.

  14. Sulfur adsorption at GaAs(1 0 0) from solution: role of the solvent in surface chemistry

    Science.gov (United States)

    Lebedev, Mikhail V.; Mayer, Thomas; Jaegermann, Wolfram

    2003-12-01

    The chemistry of GaAs(1 0 0) oxide-free surfaces treated with solutions of ammonium sulfide in different amphiprotic solvents (water, alcohols) was studied by photoemission spectroscopy in order to clarify the role, which the solvent plays in adsorbate interaction with the surface atoms at the semiconductor/solution interface. Adsorption of sulfur from solution results in the appearance of As-S bonds with solvent-dependent chemical shifts vs. the As-Ga bulk emission. Bonds with larger chemical shifts are formed in low dielectric constant alcohols. Annealing of the surfaces results in the decomposition of As-S bonds and the appearance of Ga-S bonds. At the surfaces treated with high dielectric constant solutions (water- or methanol-based) elemental arsenic appears after As-S decomposition. At the surfaces formed in the solutions with low dielectric constant (isopropanol- or tert-butanol-based) the formation of new Ga-S species with annealing is accompanied by a decrease in the As-S chemical shift. Further annealing of the surface causes the disappearance of As-S bonds and the appearance of As-As surface dimers. Valence band spectra of GaAs(1 0 0) surfaces after annealing contain a solvent-dependent Ga-S related valence state. The observed variation of surface chemistry with change of sulfide solution is related to the variation of the adatom reactivity by different solvation shells.

  15. Solution-phase-peptide synthesis via the Group-Assisted Purification (GAP) chemistry without using chromatography and recrystallization†

    OpenAIRE

    Wu, Jianbin; An, Guanghui; Lin, Siqi; Xie, Jianbo; Zhou, Wei; Sun, Hao; Pan, Yi; Li, Guigen

    2014-01-01

    The solution phase synthesis of N-protected amino acids and peptides has been achieved through the Group-Assisted Purification (GAP) chemistry by avoiding disadvantages of other methods in regard to the difficult scale-up, expenses of solid and soluble polymers, etc. The GAP synthesis can reduce the use of solvents, silica gels, energy and manpower. In addition, the GAP auxiliary can be conveniently recovered for re-use and is of environmentally friendly benign by substantially reducing waste...

  16. Computing the Solutions of the Combined Korteweg-de Vries Equation by Turing Machines

    Directory of Open Access Journals (Sweden)

    Dianchen Lu

    2010-06-01

    Full Text Available In this paper, we study the computability of the initial value problem of the Combined KdV equation. It is shown that, for any integer s>2, the nonlinear solution operator which maps an initial condition data to the solution of the Combined KdV equation can be computed by a Turing machine.

  17. Heat-induced-radiolabeling and click chemistry: A powerful combination for generating multifunctional nanomaterials.

    Science.gov (United States)

    Yuan, Hushan; Wilks, Moses Q; El Fakhri, Georges; Normandin, Marc D; Kaittanis, Charalambos; Josephson, Lee

    2017-01-01

    A key advantage of nanomaterials for biomedical applications is their ability to feature multiple small reporter groups (multimodality), or combinations of reporter groups and therapeutic agents (multifunctionality), while being targeted to cell surface receptors. Here a facile combination of techniques for the syntheses of multimodal, targeted nanoparticles (NPs) is presented, whereby heat-induced-radiolabeling (HIR) labels NPs with radiometals and so-called click chemistry is used to attach bioactive groups to the NP surface. Click-reactive alkyne or azide groups were first attached to the nonradioactive clinical Feraheme (FH) NPs. Resulting "Alkyne-FH" and "Azide-FH" intermediates, like the parent NP, tolerated 89Zr labeling by the HIR method previously described. Subsequently, biomolecules were quickly conjugated to the radioactive NPs by either copper-catalyzed or copper-free click reactions with high efficiency. Synthesis of the Alkyne-FH or Azide-FH intermediates, followed by HIR and then by click reactions for biomolecule attachment, provides a simple and potentially general path for the synthesis of multimodal, multifunctional, and targeted NPs for biomedical applications.

  18. Heat-induced-radiolabeling and click chemistry: A powerful combination for generating multifunctional nanomaterials.

    Directory of Open Access Journals (Sweden)

    Hushan Yuan

    Full Text Available A key advantage of nanomaterials for biomedical applications is their ability to feature multiple small reporter groups (multimodality, or combinations of reporter groups and therapeutic agents (multifunctionality, while being targeted to cell surface receptors. Here a facile combination of techniques for the syntheses of multimodal, targeted nanoparticles (NPs is presented, whereby heat-induced-radiolabeling (HIR labels NPs with radiometals and so-called click chemistry is used to attach bioactive groups to the NP surface. Click-reactive alkyne or azide groups were first attached to the nonradioactive clinical Feraheme (FH NPs. Resulting "Alkyne-FH" and "Azide-FH" intermediates, like the parent NP, tolerated 89Zr labeling by the HIR method previously described. Subsequently, biomolecules were quickly conjugated to the radioactive NPs by either copper-catalyzed or copper-free click reactions with high efficiency. Synthesis of the Alkyne-FH or Azide-FH intermediates, followed by HIR and then by click reactions for biomolecule attachment, provides a simple and potentially general path for the synthesis of multimodal, multifunctional, and targeted NPs for biomedical applications.

  19. Physical chemistry of the interface between oxide and aqueous solution; Quelques aspects de la chimie a l'interface oxyde - solution

    Energy Technology Data Exchange (ETDEWEB)

    Jolivet, J.P. [Universite Pierre et Marie Curie, Chimie de la Matiere Condensee, URA CNRS 1466, 75 - Paris (France)

    1997-07-01

    The behavior and properties of small oxide particles in aqueous suspension are dominated by the physico-chemistry of their surface. It is electrostatically charged and strongly solvated. The origin of the surface charge is discussed through the MUSIC model [Hiemstra 1996], allowing to estimate the acid-base behavior of surface oxygen atoms. The stability of aqueous dispersions of particles is analysed following the DLVO model, with a special attention on the hydration layers allowing the peptization of flocs. Different adsorption mechanisms of metal cations are presented in terms of coordination chemistry (outer- and inner-sphere complexes) emphasizing the coordinating ability of the surface towards metal complexes in solution. The anion adsorption is also studied in relation with some interesting consequences on spinel iron oxide nano-particles. (author)

  20. Large-Scale Parallel Simulations of Turbulent Combustion using Combined Dimension Reduction and Tabulation of Chemistry

    Science.gov (United States)

    2012-05-22

    redistributing the chemistry workload, namely (a) PLP, purely local processing; (b) URAN , the uniform random distribution of chemistry com- putations among...all cores following an early stage of PLP; and (c) P- URAN , a Partitioned URAN strategy that redistributes the workload within parti- tions or subsets...parallel strate- gies for redistributing the chemistry workload, namely (a) PLP, purely local processing; (b) URAN , the uniform random distribution

  1. Combining Chemical Information Literacy, Communication Skills, Career Preparation, Ethics, and Peer Review in a Team-Taught Chemistry Course

    Science.gov (United States)

    Jones, Mary Lou Baker; Seybold, Paul G.

    2016-01-01

    The widely acknowledged need to include chemical information competencies and communication skills in the undergraduate chemistry curriculum can be accommodated in a variety of ways. We describe a team-taught, semester-length course at Wright State University which combines chemical information literacy, written and oral communication skills,…

  2. Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations

    Science.gov (United States)

    Jaffe, Richard; Han, Jie; Matsuda, Tsunetoshi; Yoon, Do; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Confirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.

  3. Equilibrium and kinetic models for colloid release under transient solution chemistry conditions.

    Science.gov (United States)

    Bradford, Scott A; Torkzaban, Saeed; Leij, Feike; Simunek, Jiri

    2015-10-01

    We present continuum models to describe colloid release in the subsurface during transient physicochemical conditions. Our modeling approach relates the amount of colloid release to changes in the fraction of the solid surface area that contributes to retention. Equilibrium, kinetic, equilibrium and kinetic, and two-site kinetic models were developed to describe various rates of colloid release. These models were subsequently applied to experimental colloid release datasets to investigate the influence of variations in ionic strength (IS), pH, cation exchange, colloid size, and water velocity on release. Various combinations of equilibrium and/or kinetic release models were needed to describe the experimental data depending on the transient conditions and colloid type. Release of Escherichia coli D21g was promoted by a decrease in solution IS and an increase in pH, similar to expected trends for a reduction in the secondary minimum and nanoscale chemical heterogeneity. The retention and release of 20nm carboxyl modified latex nanoparticles (NPs) were demonstrated to be more sensitive to the presence of Ca(2+) than D21g. Specifically, retention of NPs was greater than D21g in the presence of 2mM CaCl2 solution, and release of NPs only occurred after exchange of Ca(2+) by Na(+) and then a reduction in the solution IS. These findings highlight the limitations of conventional interaction energy calculations to describe colloid retention and release, and point to the need to consider other interactions (e.g., Born, steric, and/or hydration forces) and/or nanoscale heterogeneity. Temporal changes in the water velocity did not have a large influence on the release of D21g for the examined conditions. This insensitivity was likely due to factors that reduce the applied hydrodynamic torque and/or increase the resisting adhesive torque; e.g., macroscopic roughness and grain-grain contacts. Our analysis and models improve our understanding and ability to describe the amounts

  4. Highly crystalline inverse opal transition metal oxides via a combined assembly of soft and hard chemistries.

    Science.gov (United States)

    Orilall, M Christopher; Abrams, Neal M; Lee, Jinwoo; DiSalvo, Francis J; Wiesner, Ulrich

    2008-07-16

    A combined assembly of soft and hard chemistries is employed to generate highly crystalline three-dimensionally ordered macroporous (3DOM) niobia (Nb2O5) and titania (TiO2) structures by colloidal crystal templating. Polystyrene spheres with sp2 hybridized carbon are used in a reverse-template infiltration technique based on the aqueous liquid phase deposition of the metal oxide in the interstitial spaces of a colloidal assembly. Heating under inert atmosphere as high as 900 degrees C converts the polymer into sturdy carbon that acts as a scaffold and keeps the macropores open while the oxides crystallize. Using X-ray diffraction it is demonstrated that for both oxides this approach leads to highly crystalline materials while heat treatments to lower temperatures commonly used for polymer colloidal templating, in particular for niobia, results in only weakly crystallized materials. Furthermore it is demonstrated that heat treatment directly to higher temperatures without generating the carbon scaffold leads to a collapse of the macrostructure. The approach should in principle be applicable to other 3DOM materials that require heat treatments to higher temperatures.

  5. Combining Click Chemistry-Based Proteomics With Dox-Inducible Gene Expression.

    Science.gov (United States)

    Gebert, J; Schnölzer, M; Warnken, U; Kopitz, J

    2017-01-01

    Inactivating mutations in single genes can trigger, prevent, promote, or alleviate diseases. Identifying such disease-related genes is a main pillar of medical research. Since proteins play a crucial role in mediating these effects, their impact on the diseased cells' proteome including posttranslational modifications has to be elucidated for a detailed understanding of the role of these genes in the disease process. In complex disorders, like cancer, several genes contribute to the disease process, thereby hampering the assignment of a proteomic change to the corresponding causative gene. To enable comprehensive screening for the impact of inactivation of a gene, e.g., loss of a tumor suppressor in cancer, on the cellular proteome, we present a strategy based on combination of three technologies that is recombinase-mediated cassette exchange, click chemistry, and mass spectrometry. The methodology is exemplified by the analysis of the proteomic changes induced by the loss of a tumor suppressor gene in colorectal cancer cells. To demonstrate the applicability to screen for posttranslational modification changes, we also describe the analysis of protein glycosylation changes caused by the tumor suppressor inactivation. In principle, this strategy can be applied to analyze the effects of any gene of interest on protein expression as well as posttranslational modification by glycosylation. Moreover adaptation of the strategy to an appropriate cell culture model has the potential for application on a broad range of diseases where the disease-promoting mutations have been identified. © 2017 Elsevier Inc. All rights reserved.

  6. All-regime combined-cycle plant: Engineering solutions

    Science.gov (United States)

    Berezinets, P. A.; Tumanovskii, G. G.; Tereshina, G. E.; Krylova, I. N.; Markina, V. N.; Migun, E. N.

    2016-12-01

    The development of distributed power generation systems as a supplement to the centralized unified power grid increases the operational stability and efficiency of the entire power generation industry and improves the power supply to consumers. An all-regime cogeneration combined-cycle plant with a power of 20-25 mW (PGU-20/25T) and an electrical efficiency above 50% has been developed at the All-Russia Thermal Engineering Institute (ATEI) as a distributed power generation object. The PGU-20/25T two-circuit cogeneration plant provides a wide electrical and thermal power adjustment range and the absence of the mutual effect of electrical and thermal power output regimes at controlled frequency and power in a unified or isolated grid. The PGU-20/25T combined-cycle plant incorporates a gas-turbine unit (GTU) with a power of 16 MW, a heat recovery boiler (HRB) with two burners (before the boiler and the last heating stage), and a cogeneration steam turbine with a power of 6/9 MW. The PGU-20/25T plant has a maximum electrical power of 22 MW and an efficiency of 50.8% in the heat recovery regime and a maximum thermal power output of 16.3 MW (14 Gcal/h) in the cogeneration regime. The use of burners can increase the electrical power to 25 MW in the steam condensation regime at an efficiency of 49% and the maximum thermal power output to 29.5 MW (25.4 Gcal/h). When the steam turbine is shut down, the thermal power output can grow to 32.6 MW (28 Gcal/h). The innovative equipment, which was specially developed for PGU-20/25T, improves the reliability of this plant and simplifies its operation. Among this equipment are microflame burners in the heat recovery boiler, a vacuum system based on liquid-ring pumps, and a vacuum deaerator. To enable the application of PGU-20/25T in water-stressed regions, an air condenser preventing the heat-transfer tubes from the risk of covering with ice during operation in frost air has been developed. The vacuum system eliminates the need for

  7. Combining research in physical chemistry and chemical education: Part A. The femtosecond molecular dynamics of small gas-phase anion clusters. Part B. Surveying student beliefs about chemistry and the development of physical chemistry learning tutorials

    Science.gov (United States)

    Barbera, Jack

    2007-12-01

    This dissertation combines work in the areas of experimental physical chemistry and chemical education. In the area of physical chemistry, femtosecond pump-probe spectroscopy is used to interrogate the time-dependence for energy redistribution, solvent reorientation, and dissociation dynamics in small gas-phase anion clusters. The chemical education research addressed in this manuscript include the development and validation of a survey to measure students' beliefs about chemistry and the learning of chemistry and the development and testing of learning tutorials for use in undergraduate physical chemistry courses in thermodynamics and kinetics. In the first part of this dissertation, the Cu(CD3OD) dynamics are investigated using a combination of femtosecond pump-probe experiments and ab initio calculations. Dissociation of this complex into Cu and CD3OD occurs on two distinct time scales: 3 and 30 ps, which arise, respectively, from the coupling of intermolecular solvent rotations and excited methyl rotor rotation into the Cu-O dissociation component upon electron photodetachment of the precursor anion. In the second part of this dissertation, the time-resolved recombination of photodissociated IBr-(CO2)n (n = 5 - 10) cluster anions is investigated. Upon excitation to the A' 2pi 1/2 state of the chromophore, the bare anion results in I- and Br products, upon solvation with CO2, the IBr- chromophore regains near-IR absorption after recombination and vibrational relaxation on the ground electronic state. The recombination times vary with the number of solvent molecules from 12 ps for n = 5 to 900 ps for n = 10. Extensive electronic structure and non-adiabatic molecular dynamic simulations provide a framework to understand this behavior. In the third part of this dissertation, the modification and validation of the Colorado Learning Attitudes about Science Survey (CLASS) for use in chemistry is presented in detail. The CLASS survey is designed to measure student

  8. The Combined Effects of Classroom Teaching and Learning Strategy Use on Students' Chemistry Self-Efficacy

    Science.gov (United States)

    Cheung, Derek

    2015-02-01

    For students to be successful in school chemistry, a strong sense of self-efficacy is essential. Chemistry self-efficacy can be defined as students' beliefs about the extent to which they are capable of performing specific chemistry tasks. According to Bandura (Psychol. Rev. 84:191-215, 1977), students acquire information about their level of self-efficacy from four sources: performance accomplishments, vicarious experiences, verbal persuasion, and physiological states. No published studies have investigated how instructional strategies in chemistry lessons can provide students with positive experiences with these four sources of self-efficacy information and how the instructional strategies promote students' chemistry self-efficacy. In this study, questionnaire items were constructed to measure student perceptions about instructional strategies, termed efficacy-enhancing teaching, which can provide positive experiences with the four sources of self-efficacy information. Structural equation modeling was then applied to test a hypothesized mediation model, positing that efficacy-enhancing teaching positively affects students' chemistry self-efficacy through their use of deep learning strategies such as metacognitive control strategies. A total of 590 chemistry students at nine secondary schools in Hong Kong participated in the survey. The mediation model provided a good fit to the student data. Efficacy-enhancing teaching had a direct effect on students' chemistry self-efficacy. Efficacy-enhancing teaching also directly affected students' use of deep learning strategies, which in turn affected students' chemistry self-efficacy. The implications of these findings for developing secondary school students' chemistry self-efficacy are discussed.

  9. The impact of solution chemistry of electrolyte on the sorption of pentachlorophenol and phenanthrene by natural hematite nanoparticles.

    Science.gov (United States)

    Zeng, Fanfeng; He, Yan; Lian, Zhenghua; Xu, Jianming

    2014-01-01

    Hematite nanoparticles (NPs) were studied as a sorbent for hydrophobic organic contaminants (OCs) under natural ambient conditions through specially designed contrasting solution chemistry of electrolyte. Ionizable pentachlorophenol (PCP) and non-ionizable phenanthrene (PHE) were selected as representative OCs. The sorption capacities of PCP and PHE were pH-dependent, and a larger amount of PCP was sorbed at pH values below its pKa (4.75). However, the PHE sorption capacity was higher at relatively high or low pHs (e.g. below 4.0 and above 10.0), possibly due to the larger available surface area of the hematite NPs, caused by the higher values of net charges and charge density. Changes in pH might thus affect the sorption of OCs by hematite NPs, through modification of the surface characteristics of the sorbent and the electronic properties of the sorbate molecules. The influence of different ionic strengths indicated that the amounts of PCP and PHE sorbed by hematite NPs decreased as a concentration function of different types of ions (e.g. Na(+), K(+), Mg(2+) and Ca(2+)), with the underlying mechanism possibly being due to four interactions i.e. hydrogen-bonding, competitive sorption by ions in the ambient solution, screening effects and aggregation effects. The results confirmed that the surface chemistry of hematite NPs, the chemical properties of PCP and PHE, and solution chemistry (e.g. pH and ionic strength) of the electrolyte all played an important role in PCP and PHE sorption by hematite NPs. By comparison of both sorption capacity and ecologic advantages, our results suggested that natural hematite NPs would be more competitive and efficient for PCP and PHE sorption than engineered NPs. This finding increases our knowledge regarding the environmental function of natural NPs (such as hematite NPs) for OC remediation through manipulating their interfacial behavior. © 2013.

  10. Combination of graph heuristics in producing initial solution of curriculum based course timetabling problem

    Science.gov (United States)

    Wahid, Juliana; Hussin, Naimah Mohd

    2016-08-01

    The construction of population of initial solution is a crucial task in population-based metaheuristic approach for solving curriculum-based university course timetabling problem because it can affect the convergence speed and also the quality of the final solution. This paper presents an exploration on combination of graph heuristics in construction approach in curriculum based course timetabling problem to produce a population of initial solutions. The graph heuristics were set as single and combination of two heuristics. In addition, several ways of assigning courses into room and timeslot are implemented. All settings of heuristics are then tested on the same curriculum based course timetabling problem instances and are compared with each other in terms of number of population produced. The result shows that combination of saturation degree followed by largest degree heuristic produce the highest number of population of initial solutions. The results from this study can be used in the improvement phase of algorithm that uses population of initial solutions.

  11. Solution-phase-peptide synthesis via the Group-Assisted Purification (GAP) chemistry without using chromatography and recrystallization†

    Science.gov (United States)

    Wu, Jianbin; An, Guanghui; Lin, Siqi; Xie, Jianbo; Zhou, Wei; Sun, Hao; Pan, Yi

    2014-01-01

    The solution phase synthesis of N-protected amino acids and peptides has been achieved through the Group-Assisted Purification (GAP) chemistry by avoiding disadvantages of other methods in regard to the difficult scale-up, expenses of solid and soluble polymers, etc. The GAP synthesis can reduce the use of solvents, silica gels, energy and manpower. In addition, the GAP auxiliary can be conveniently recovered for re-use and is of environmentally friendly benign by substantially reducing waste production in academic labs and industry. PMID:24336500

  12. Soil solution chemistry and element fluxes in three European heathlands and their responses to warming and drought

    DEFF Research Database (Denmark)

    Schmidt, I.K.; Tietema, A.; Williams, D.

    2004-01-01

    Soil water chemistry and element budgets were studied at three northwestern European Calluna vulgaris heathland sites in Denmark (DK), The Netherlands (NL), and Wales (UK). Responses to experimental nighttime warming and early summer drought were followed during a two-year period. Soil solution...... in the first year, but, because of high retention of N in the vegetation or mineral soil, there were no significant effects of warming on seepage water NO3-N and NH4-N. Retention of P was high at all three sites. In several cases, drought increased concentrations of elements momentarily, but element fluxes...

  13. Solution-phase-peptide synthesis via the group-assisted purification (GAP) chemistry without using chromatography and recrystallization.

    Science.gov (United States)

    Wu, Jianbin; An, Guanghui; Lin, Siqi; Xie, Jianbo; Zhou, Wei; Sun, Hao; Pan, Yi; Li, Guigen

    2014-02-07

    The solution phase synthesis of N-protected amino acids and peptides has been achieved through the Group-Assisted Purification (GAP) chemistry by avoiding disadvantages of other methods in regard to the difficult scale-up, expenses of solid and soluble polymers, etc. The GAP synthesis can reduce the use of solvents, silica gels, energy and manpower. In addition, the GAP auxiliary can be conveniently recovered for re-use and is environmentally friendly and benign, and substantially reduces waste production in academic labs and industry.

  14. Effects of summer drought on peat soil solution chemistry in an acid gully mire

    OpenAIRE

    Hughes, S.; Reynolds, B; Hudson, J A; Freeman, C

    1997-01-01

    International audience; In a field experiment to investigate potential impacts of climatic change, a small area of flush wetland in Wales was subjected to three successive years of simulated summer drought/rewetting (autumn-spring) cycles (1992?94). Drought was simulated achieved by diverting stream water around the experimental wetland during the summer, so that the wetland received only precipitation inputs during that time. The effects on peat-water chemistry in the rhizosphere were monito...

  15. Combining Chemistry and Music to Engage Student Interest: Using Songs to Accompany Selected Chemical Topics

    Science.gov (United States)

    Last, Arthur M.

    2009-01-01

    The use of recorded music to add interest to a variety of lecture topics is described. Topics include the periodic table, the formation of ionic compounds, thermodynamics, carbohydrates, nuclear chemistry, and qualitative analysis. (Contains 1 note.)

  16. Combining RAFT radical polymerization and click/highly efficient coupling chemistries: a powerful strategy for the preparation of novel materials.

    Science.gov (United States)

    Harvison, M Alyse; Lowe, Andrew B

    2011-06-01

    This paper highlights the powerful combination of reversible addition-fragmentation chain transfer (RAFT) radical polymerization and various click/coupling chemistries. This is not an exhaustive review but rather an overview demonstrating the impressive possibilities that the "marriage" of these two synthetic approaches offers in modern macromolecular design and synthesis. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Gamma irradiation of isocitric and citric acid in aqueous solution: Relevance in prebiotic chemistry

    Science.gov (United States)

    Negrón-Mendoza, A.; Ramos-Bernal, S.

    2015-07-01

    The radiation chemistry of hydroxy acids like citric and isocitric acids is rather scarce, even though they are crucial compounds in biological systems and for food irradiation. The aim of this work is to study the radiolytic behavior of these acids focused on the interconversion induced by radiation of citric and isocitric acid into other members of the Krebs cycle. The results showed that among the products formed were succinic, malonic, malic and other acids related to metabolic pathways, and these results are correlated with its possible role in chemical evolution processes.

  18. Gamma irradiation of isocitric and citric acid in aqueous solution: Relevance in prebiotic chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Negrón-Mendoza, A., E-mail: negron@nucleares.unam.mx; Ramos-Bernal, S. [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, UNAM. Cd. Universitaria, A. P. 70-543, 04510 México, D. F. México (Mexico)

    2015-07-23

    The radiation chemistry of hydroxy acids like citric and isocitric acids is rather scarce, even though they are crucial compounds in biological systems and for food irradiation. The aim of this work is to study the radiolytic behavior of these acids focused on the interconversion induced by radiation of citric and isocitric acid into other members of the Krebs cycle. The results showed that among the products formed were succinic, malonic, malic and other acids related to metabolic pathways, and these results are correlated with its possible role in chemical evolution processes.

  19. Combining metabolic engineering and biocompatible chemistry for high-yield production of homo-diacetyl and homo-(S,S)-2,3-butanediol

    DEFF Research Database (Denmark)

    Liu, Jianming; Chan, Siu Hung Joshua; Brock-Nannestad, Theis

    2016-01-01

    Biocompatible chemistry is gaining increasing attention because of its potential within biotechnology for expanding the repertoire of biological transformations carried out by enzymes. Here we demonstrate how biocompatible chemistry can be used for synthesizing valuable compounds as well...... of 82%. The diacetyl and S-BDO production rates and yields obtained are the highest ever reported, demonstrating the promising combination of metabolic engineering and biocompatible chemistry as well as the great potential of L. lactis as a new production platform....

  20. Source and fate of inorganic solutes in the Gibbon River, Yellowstone National Park, Wyoming, USA: I. Low-flow discharge and major solute chemistry

    Science.gov (United States)

    McCleskey, R. Blaine; Nordstrom, D. Kirk; Susong, David D.; Ball, James W.; Holloway, JoAnn M.

    2010-01-01

    The Gibbon River in Yellowstone National Park (YNP) is an important natural resource and habitat for fisheries and wildlife. However, the Gibbon River differs from most other mountain rivers because its chemistry is affected by several geothermal sources including Norris Geyser Basin, Chocolate Pots, Gibbon Geyser Basin, Beryl Spring, and Terrace Spring. Norris Geyser Basin is one of the most dynamic geothermal areas in YNP, and the water discharging from Norris is much more acidic (pH 3) than other geothermal basins in the upper-Madison drainage (Gibbon and Firehole Rivers). Water samples and discharge data were obtained from the Gibbon River and its major tributaries near Norris Geyser Basin under the low-flow conditions of September 2006. Surface inflows from Norris Geyser Basin were sampled to identify point sources and to quantify solute loading to the Gibbon River. The source and fate of the major solutes (Ca, Mg, Na, K, SiO2, Cl, F, HCO3, SO4, NO3, and NH4) in the Gibbon River were determined in this study and these results may provide an important link in understanding the health of the ecosystem and the behavior of many trace solutes. Norris Geyser Basin is the primary source of Na, K, Cl, SO4, and N loads (35–58%) in the Gibbon River. The largest source of HCO3 and F is in the lower Gibbon River reach. Most of the Ca and Mg originate in the Gibbon River upstream from Norris Geyser Basin. All the major solutes behave conservatively except for NH4, which decreased substantially downstream from Gibbon Geyser Basin, and SiO2, small amounts of which precipitated on mixing of thermal drainage with the river. As much as 9–14% of the river discharge at the gage is from thermal flows during this period.

  1. Discontinuous ZrO sub 2 fiber - Precursor solution chemistry-morphology relationship

    Energy Technology Data Exchange (ETDEWEB)

    Jada, S.S.; Bauer, J.F.

    1990-10-01

    Discontinuous ZrO{sub 2} fibers were produced by a rotary fiberization process using no added polymeric or organic viscosity modifiers to optimize spinning. Water-soluble fiber precursor powders derived from pH-modified solutions were utilized to achieve the requisite control of physical properties of the product. Detailed chemical and structural characterization of the precursor in solution and after sintering temperatures up to 850 C showed a high concentration of Zr-O-Zr bonding and corresponding low residual carbon (acetate) for samples derived from solution pH 6.58. During sintering the objective was to remove organic contaminates at very early stages of precursor fiber pyrolysis to gain control over phase transformation/composition and grain growth. Analysis of resulting spun fibers indicated that pH conditions can result in the formation of low temperature densified polycrystalline fibers comprised of a uniform distribution of fine-grained ZrO{sub 2}. 25 refs.

  2. Combination of Tide Gauge Benchmark Monitoring (TIGA) Analysis Center from repro2 solutions

    Science.gov (United States)

    Hunegnaw, Addisu; Teferle, Felix Norman

    2016-04-01

    Recently the International GNSS Service (IGS) Tide Gauge Benchmark Monitoring (TIGA) Working Group (WG) has completed their repro2 solutions by re-analyzing the full history of all relevant Global Positioning System (GPS) observations from 1995 to 2015. This re-processed data set will provide high-quality estimates of vertical land movements for more than 500 stations, enabling regional and global high-precision geophysical/geodetic studies. All the TIGA Analysis Centres (TACs) have processed the observations recorded by GPS stations at or close to tide gauges, which are available from the TIGA Data Center at the University of La Rochelle (www.sonel.org) besides those of the global IGS core network used for its reference frame implementations. Following the recent improvements in processing models, strategies (http://acc.igs.org/reprocess2.html), this is the first complete re-processing attempt by the TIGA WG to provide homogeneous position time series relevant to sea level changes. In this study we report on a first multi-year daily combined solution from the TIGA Combination Centre (TCC) at the University of Luxembourg (UL) with respect to the latest International Terrestrial Reference Frame (ITRF2014). Using two independent combination software packages, CATREF and GLOBK, we have computed a first daily combined solution from TAC solutions already available to the TIGA WG. These combinations allow an evaluation of any effects from the combination software and of the individual TAC parameters and their influences on the combined solution with respect to the latest ITRF2014. Some results of the UL TIGA multi-year combinations in terms of geocentric sea level changes will be presented and discussed.

  3. Liquid solution delivery through the pulled nanopipette combined with QTF-AFM system

    Science.gov (United States)

    An, Sangmin; Stambaugh, Corey; Kim, Gunn; Lee, Manhee; Kim, Yonghee; Lee, Kunyoung; Jhe, Wonho

    2012-02-01

    Nanopipette is a versatile fluidic tool for biochemical analysis, controlled liquid delivery in bio-nanotechnology. However, most of the researches have been performed in solution based system, thus it is challenge to study nanofluidic properties of the liquid solution delivery through the nanopipette in ambient conditions. In this work, we demonstrated the liquid ejection, dispersion, and subsequent deposition of the nanoparticles via a 30 nm aperture pipette based on the quartz tuning fork -- atomic force microscope (QTF-AFM) combined nanopipette system.

  4. Crystal-chemistry insight into the photocatalytic activity of BiOCl x Br1- x nanoplate solid solutions

    Science.gov (United States)

    Xu, Huan-Yan; Han, Xu; Tan, Qu; Wu, Ke-Jia; Qi, Shu-Yan

    2017-06-01

    In this study, a facile alcoholysis method was developed to synthesize BiOCl x Br1- x nanoplates at room temperature and atmospheric pressure. In this route, strong acid or alkaline environment was absolutely avoided to realize the high exposure of {001} crystal facets. The regular changes in XRD peaks and cell parameters as a function of the Br content strongly declared that the obtained BiOCl x Br1- x products belonged to a group of solid solutions. The 2D nanosheets with in-plane wrinkles were clearly observed in TEM images. Interestingly, as the Br content increased, band gaps of BiOCl x Br1- x solid solutions gradually decreased. The photocatalytic degradation of RhB under simulated sunlight irradiation indicated that BiOCl0.5Br0.5 had the best photocatalytic activity. From the viewpoint of crystal chemistry, the photocatalytic activity of BiOCl x Br1- x solid solutions was closely related with the exposure amount of {001} facets, interlayer spacing of (001) plane and energy-level position of valence band.

  5. Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins.

    Science.gov (United States)

    Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie; Aspuru-Guzik, Alán; Kleinekathöfer, Ulrich

    2015-08-06

    Studies on light-harvesting (LH) systems have attracted much attention after the finding of long-lived quantum coherences in the exciton dynamics of the Fenna-Matthews-Olson (FMO) complex. In this complex, excitation energy transfer occurs between the bacteriochlorophyll a (BChl a) pigments. Two quantum mechanics/molecular mechanics (QM/MM) studies, each with a different force-field and quantum chemistry approach, reported different excitation energy distributions for the FMO complex. To understand the reasons for these differences in the predicted excitation energies, we have carried out a comparative study between the simulations using the CHARMM and AMBER force field and the Zerner intermediate neglect of differential orbital (ZINDO)/S and time-dependent density functional theory (TDDFT) quantum chemistry methods. The calculations using the CHARMM force field together with ZINDO/S or TDDFT always show a wider spread in the energy distribution compared to those using the AMBER force field. High- or low-energy tails in these energy distributions result in larger values for the spectral density at low frequencies. A detailed study on individual BChl a molecules in solution shows that without the environment, the density of states is the same for both force field sets. Including the environmental point charges, however, the excitation energy distribution gets broader and, depending on the applied methods, also asymmetric. The excitation energy distribution predicted using TDDFT together with the AMBER force field shows a symmetric, Gaussian-like distribution.

  6. Assessment of the Effects Exerted by Acid and Alkaline Solutions on Bone: Is Chemistry the Answer?

    Science.gov (United States)

    Amadasi, Alberto; Camici, Arianna; Porta, Davide; Cucca, Lucia; Merli, Daniele; Milanese, Chiara; Profumo, Antonella; Rassifi, Nabila; Cattaneo, Cristina

    2017-09-01

    The treatment of corpses with extremely acid or basic liquids is sometimes performed in criminal contexts. A thorough characterization by chemical analysis may provide further help to macroscopic and microscopic analysis; 63 porcine bone samples were treated with solutions at different pH (1-14) for immersion periods up to 70 days, as well as in extremely acidic sulfuric acid solutions (9 M/18 M) and extremely basic sodium hydroxide. Inductively coupled optical emission spectrometry (ICP-OES)/plasma mass spectrometry (ICP-MS), Fourier transform infrared spectroscopy (FT-IR), energy dispersive X-ray analysis (EDX), X-ray powder diffraction (XRPD), and scanning electron microscopy (SEM) showed that only the sulfuric acid solution 18 M was able to completely dissolve the sample. In addition, chemical analysis allowed to recognize the contact between bone and substances. Hydrated calcium sulfate arose from extreme pH. The possibility of detecting the presence of human material within the residual solution was demonstrated, especially with FT-IR, ICP-OES, and EDX. © 2017 American Academy of Forensic Sciences.

  7. Exploring Fundamental Concepts in Aqueous Solution Conductivity: A General Chemistry Laboratory Exercise

    Science.gov (United States)

    Nyasulu, Frazier; Stevanov, Kelly; Barlag, Rebecca

    2010-01-01

    Using a conductivity sensor, a temperature sensor, and a datalogger, fundamental factors that affect conductivity are explored. These factors are (i) concentration, (ii) temperature, (iii) ion charge, and (iv) size and or mass of anion. In addition, the conductivities of a number of other solutions are measured. This lab has been designed to…

  8. Coordination chemistry and solution structure of Fe(II)-peplomycin. Two possible coordination geometries.

    Science.gov (United States)

    Li, Yang; Lehmann, Teresa

    2012-06-01

    The solution structure of Fe(II)-peplomycin was determined from NMR data collected for this molecule. As found previously for Fe(II)- and Co(II)-bound bleomycin; the coordination sphere of the metal is composed of the primary and secondary amines in β-aminoalanine, the pyrimidine and imidazole rings in the pyrimidinylpropionamide, and β-hydroxyhistidine moieties, respectively, the amine nitrogen in β-hydroxyhistidine, and either the carbamoyl group in mannose or a solvent molecule. The two most discussed coordination geometries for the aforementioned ligands in metallo-bleomycins have been tested against the NMR data generated for Fe(II)-peplomycin. The interpretation of the experimental evidence obtained through molecular dynamics indicates that both geometries are equally likely in solution for this compound in the absence of DNA, but arguments are offered to explain why one of these geometries is preferred in the presence of DNA. Published by Elsevier Inc.

  9. Effects of summer drought on peat soil solution chemistry in an acid gully mire

    Directory of Open Access Journals (Sweden)

    S. Hughes

    1997-01-01

    Full Text Available In a field experiment to investigate potential impacts of climatic change, a small area of flush wetland in Wales was subjected to three successive years of simulated summer drought/rewetting (autumn-spring cycles (1992–94. Drought was simulated achieved by diverting stream water around the experimental wetland during the summer, so that the wetland received only precipitation inputs during that time. The effects on peat-water chemistry in the rhizosphere were monitored at regular intervals until spring 1996, and comparisons made with a control. Simulated summer drought decreased, significantly, the natural summer peaks in dissolved organic carbon (DOC and iron, whilst subsequently increasing the natural autumn-winter peaks in sulphate concentrations and acidity in the peat water. The effects of simulated drought on SO4 concentrations in the peat water compared favourably with subsequent events monitored following a natural summer drought in 1995. Autumn-winter peaks in SO4 concentrations in the control wetland following the natural drought were of similar magnitude to those induced by the drought simulated in the experimental wetland in the previous three years.

  10. Heterogeneous chemistry of glyoxal on acidic solutions. An oligomerization pathway for secondary organic aerosol formation.

    Science.gov (United States)

    Gomez, Mario E; Lin, Yun; Guo, Song; Zhang, Renyi

    2015-05-14

    The heterogeneous chemistry of glyoxal on sulfuric acid surfaces has been investigated at various acid concentrations and temperatures, utilizing a low-pressure fast flow laminar reactor coupled to an ion drift-chemical ionization mass spectrometer (ID-CIMS). The uptake coefficient (γ) of glyoxal ranges from (1.2 ± 0.06) × 10(-2) to (2.5 ± 0.01) × 10(-3) for 60-93 wt % H2SO4 at 253-273 K. The effective Henry's Law constant (H*) ranges from (98.9 ± 4.9) × 10(5) to (1.6 ± 0.1) × 10(5) M atm(-1) for 60-93 wt % at 263-273 K. Both the uptake coefficient and Henry's Law constant increase with decreasing acid concentration and temperature. Our results reveal a reaction mechanism of hydration followed by oligomerization for glyoxal on acidic media, indicating an efficient aqueous reaction of glyoxal on hygroscopic particles leading to secondary organic aerosol formation.

  11. Influence of solution chemistry on the inactivation of particle-associated viruses by UV irradiation.

    Science.gov (United States)

    Feng, Zhe; Lu, Ruiqing; Yuan, Baoling; Zhou, Zhenming; Wu, Qingqing; Nguyen, Thanh H

    2016-12-01

    MS2 inactivation by UV irradiance was investigated with the focus on how the disinfection efficacy is influenced by bacteriophage MS2 aggregation and adsorption to particles in solutions with different compositions. Kaolinite and Microcystis aeruginosa were used as model inorganic and organic particles, respectively. In the absence of model particles, MS2 aggregates formed in either 1mM NaCl at pH=3 or 50-200mM ionic strength CaCl2 solutions at pH=7 led to a decrease in the MS2 inactivation efficacy because the virions located inside the aggregate were protected from the UV irradiation. In the presence of kaolinite and Microcystis aeruginosa, MS2 adsorbed onto the particles in either 1mM NaCl at pH=3 or 50-200mM CaCl2 solutions at pH=7. In contrast to MS2 aggregates formed without the presence of particles, more MS2 virions adsorbed on these particles were exposed to UV irradiation to allow an increase in MS2 inactivation. In either 1mM NaCl at pH from 4 to 8 or 2-200mM NaCl solutions at pH=7, the absence of MS2 aggregation and adsorption onto the model particles explained why MS2 inactivation was not influenced by pH, ionic strength, and the presence of model particles in these conditions. The influence of virus adsorption and aggregation on the UV disinfection efficiency found in this research suggests the necessity of accounting for particles and cation composition in virus inactivation for drinking water. Copyright © 2016 Elsevier B.V. All rights reserved.

  12. A New Global Vertical Land Movement Data Set from the TIGA Combined Solution

    Science.gov (United States)

    Hunegnaw, Addisu; Teferle, Felix Norman; Ebuy Abraha, Kibrom; Santamaría-Gómez, Alvaro; Gravelle, Médéric; Wöppelman, Guy; Schöne, Tilo; Deng, Zhiguo; Bingley, Richard; Hansen, Dionne Nicole; Sanchez, Laura; Moore, Michael; Jia, Minghai

    2017-04-01

    Globally averaged sea level has been estimated from the network of tide gauges installed around the world since the 19th century. These mean sea level (MSL) records provide sea level relative to a nearby tide gauge benchmark (TGBM), which allows for the continuation of the instrumental record in time. Any changes in the benchmark levels, induced by vertical land movements (VLM) affect the MSL records and hence sea level estimates. Over the last two decades sea level has also been observed using satellite altimeters. While the satellite observations are globally more homogeneous providing a picture of sea level not confined to coastlines, they require the VLM-corrected MSL records for the bias calibration of instrumental drifts. Without this calibration altimeter instruments from different missions cannot be combined. GPS has made it possible to obtain highly accurate estimates of VLM in a geocentric reference frame for stations at or close to tide gauges. Under the umbrella of the International GNSS Service (IGS), the Tide Gauge Benchmark Monitoring (TIGA) Working Group (WG) has been established to apply the expertise of the GNSS community to solving issues related to the accuracy and reliability of the vertical component to provide estimates of VLM in a well-defined global reference frame. To achieve this objective, five TIGA Analysis Centers (TACs) contributed re-processed global GPS network solutions to TIGA, employing the latest bias models and processing strategies in accordance with the second re-processing campaign (repro2) of the IGS. These solutions include those of the British Isles continuous GNSS Facility - University of Luxembourg consortium (BLT), the German Research Centre for Geosciences (GFZ) Potsdam, the German Geodetic Research Institute (DGF) at the Technical University of Munich, Geoscience Australia (AUT) and the University of La Rochelle (ULR). In this study we present to the sea level community an evaluation of the VLM estimates from the

  13. Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution.

    Science.gov (United States)

    Zuehlsdorff, T J; Isborn, C M

    2018-01-14

    The correct treatment of vibronic effects is vital for the modeling of absorption spectra of many solvated dyes. Vibronic spectra for small dyes in solution can be easily computed within the Franck-Condon approximation using an implicit solvent model. However, implicit solvent models neglect specific solute-solvent interactions on the electronic excited state. On the other hand, a straightforward way to account for solute-solvent interactions and temperature-dependent broadening is by computing vertical excitation energies obtained from an ensemble of solute-solvent conformations. Ensemble approaches usually do not account for vibronic transitions and thus often produce spectral shapes in poor agreement with experiment. We address these shortcomings by combining zero-temperature vibronic fine structure with vertical excitations computed for a room-temperature ensemble of solute-solvent configurations. In this combined approach, all temperature-dependent broadening is treated classically through the sampling of configurations and quantum mechanical vibronic contributions are included as a zero-temperature correction to each vertical transition. In our calculation of the vertical excitations, significant regions of the solvent environment are treated fully quantum mechanically to account for solute-solvent polarization and charge-transfer. For the Franck-Condon calculations, a small amount of frozen explicit solvent is considered in order to capture solvent effects on the vibronic shape function. We test the proposed method by comparing calculated and experimental absorption spectra of Nile red and the green fluorescent protein chromophore in polar and non-polar solvents. For systems with strong solute-solvent interactions, the combined approach yields significant improvements over the ensemble approach. For systems with weak to moderate solute-solvent interactions, both the high-energy vibronic tail and the width of the spectra are in excellent agreement with

  14. Land cover controls on summer discharge and runoff solution chemistry of semi-arid urban catchments

    Science.gov (United States)

    Gallo, Erika L.; Brooks, Paul D.; Lohse, Kathleen A.; McLain, Jean E. T.

    2013-04-01

    SummaryRecharge of urban runoff to groundwater as a stormwater management practice has gained importance in semi-arid regions where water resources are scarce and urban centers are growing. Despite this trend, the importance of land cover in controlling semi-arid catchment runoff quantity and quality remains unclear. Here we address the question: How do land cover characteristics control the amount and quality of storm runoff in semi-arid urban catchments? We monitored summertime runoff quantity and quality from five catchments dominated by distinct urban land uses: low, medium, and high density residential, mixed use, and commercial. Increasing urban land cover increased runoff duration and the likelihood that a rainfall event would result in runoff, but did not increase the time to peak discharge of episodic runoff. The effect of urban land cover on hydrologic responses was tightly coupled to the magnitude of rainfall. At distinct rainfall thresholds, roads, percent impervious cover and the stormwater drainage network controlled runoff frequency, runoff depth and runoff ratios. Contrary to initial expectations, runoff quality did not vary in repose to impervious cover or land use. We identified four major mechanisms controlling runoff quality: (1) variable solute sourcing due to land use heterogeneity and above ground catchment connectivity; (2) the spatial extent of pervious and biogeochemically active areas; (3) the efficiency of overland flow and runoff mobilization; and (4) solute flushing and dilution. Our study highlights the importance of the stormwater drainage systems characteristics in controlling urban runoff quantity and quality; and suggests that enhanced wetting and in-stream processes may control solute sourcing and retention. Finally, we suggest that the characteristics of the stormwater drainage system should be integrated into stormwater management approaches.

  15. Combined physical and chemical nonequilibrium transport model: Analytical solution, moments, and application to colloids

    Science.gov (United States)

    The transport of solutes and colloids in porous media is influenced by a variety of physical and chemical nonequilibrium processes. A combined physical–chemical nonequilibrium (PCNE) model was therefore used to describe general mass transport. The model partitions the pore space into “mobile” and “i...

  16. Modelling trends in soil solution concentrations under five forest-soil combinations in the Netherlands

    NARCIS (Netherlands)

    Salm, van der C.; Vries, de W.; Kros, J.

    1996-01-01

    The influence of forest and soil properties on changes in soil solution concentration upon a reduction deposition was examined for five forest-soil combinations with the dynamic RESAM model. Predicted concentrations decreased in the direction Douglas fir - Scotch pine - oak, due to decreased

  17. Corrosion resistance, chemistry, and mechanical aspects of Nitinol surfaces formed in hydrogen peroxide solutions

    Energy Technology Data Exchange (ETDEWEB)

    Shabalovskay, Svetlana A.; Anderegg, James W.; Undisz, Andreas; Rettenmayr, Markus; Rondelli, Gianni C.

    2012-06-12

    Ti oxides formed naturally on Nitinol surfaces are only a few nanometers thick. To increase their thickness, heat treatments are explored. The resulting surfaces exhibit poor resistance to pitting corrosion. As an alternative approach to accelerate surface oxidation and grow thicker oxides, the exposure of Nitinol to strong oxidizing H2O2 aqueous solutions (3 and 30%) for various periods of time was used. Using X-Ray Photoelectron Spectroscopy (XPS) and Auger spectroscopy, it was found that the surface layers with variable Ti (6–15 at %) and Ni (5–13 at %) contents and the thickness up to 100 nm without Ni-enriched interfaces could be formed. The response of the surface oxides to stress in superelastic regime of deformations depended on oxide thickness. In the corrosion studies performed in both strained and strain-free states using potentiodynamic and potentiostatic polarizations, the surfaces treated in H2O2 showed no pitting in corrosive solution that was assigned to higher chemical homogeneity of the surfaces free of secondary phases and inclusions that assist better biocompatibility of Nitinol medical devices. © 2012 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater 100B: 1490–1499, 2012

  18. Dissolution of beidellite in acidic solutions: Ion exchange reactions and effect of crystal chemistry on smectite reactivity

    Science.gov (United States)

    Robin, Valentin; Tertre, Emmanuel; Regnault, Olivier; Descostes, Michael

    2016-05-01

    The dissolution rate of beidellite, a dioctahedral smectite with tetrahedral charge that is a common swelling clay mineral in surface and subsurface natural environments, was studied in acidic solutions at 25 °C under far from equilibrium conditions. A rates with stirred and non-stirred particles. The aqueous Al/Si ratio measured at the outlet of the reactor was followed as a function of time and compared to solid stoichiometry values to assess the mechanisms occurring at the solid/solution interface. The reversible adsorption of Al3+ in the smectite interlayer space was evidenced for pH > 1.1, and the presence of an amorphous Si-enriched layer can be reasonably assumed in some cases from the interpretation of the aqueous concentrations and the characterization of the solid phase (X-ray diffraction and FTIR spectroscopy). Beidellite dissolution rates normalized to the sample mass (mol g-1 s-1) were obtained from Si and Al concentrations under steady state dissolution conditions. Calculated rates were compared with those previously reported for montmorillonite in several publications. The beidellite dissolution rates are, on average, ten times lower than those of montmorillonite. This implies that the smectite crystal chemistry (i.e., amount of Al3+ versus Mg2+ or Fe3+ substitution in the structure) has a strong effect on its stability and should be considered in reactive transport models in which the dissolution properties of smectites are taken into account.

  19. Antimicrobial activities of CuO films deposited on Cu foils by solution chemistry

    Science.gov (United States)

    Ekthammathat, Nuengruethai; Thongtem, Titipun; Thongtem, Somchai

    2013-07-01

    Monoclinic CuO thin films on Cu foils were successfully synthesized by a simple wet chemical method in alkaline solution with the pH of 13 at room temperature for different lengths of time. The as-synthesized thin films were characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and selected area electron diffraction (SAED). Formation mechanism of the phase and morphologies was also discussed according to the experimental results. In this research, assemblies of pure CuO nanospindles with different orientations containing in the thin film synthesized for 2 weeks with 400 nm and 413 nm violet emissions showed better antimicrobial activity against S. aureus than E. coli.

  20. Meltwater chemistry and solute export from a Greenland ice sheet catchment, Watson River, West Greenland

    DEFF Research Database (Denmark)

    Yde, Jacob C.; Knudsen, N. Tvis; Hasholt, Bent

    2014-01-01

    –2010 for the Watson River sector of the GrIS that drains into the fjord Kangerlussuaq. The hydrochemistry is dominated by Ca2+ and HCO3− with a relatively high molar K+/Na+ ratio of 0.6 ± 0.1, typical for meltwaters draining a gneissic lithology. Low molar Ca2+/Na+ and Mg2+/Na+ ratios indicate that weathering....... However, when normalized by discharge the denudation rates are comparable to other Arctic sites. When extrapolating the results from the Watson River catchment to the entire Greenland for 2007–2010, the solute export from Greenland meltwater varied between 7.1 × 106 and 7.8 × 106 tons, whilst the major...

  1. Land-use and fire drive temporal patterns of soil solution chemistry and nutrient fluxes.

    Science.gov (United States)

    Potthast, Karin; Meyer, Stefanie; Crecelius, Anna C; Schubert, Ulrich S; Tischer, Alexander; Michalzik, Beate

    2017-12-15

    Land-use type and ecosystem disturbances are important drivers for element cycling and bear the potential to modulate soil processes and hence ecosystem functions. To better understand the effect of such drivers on the magnitude and temporal patterns of organic matter (OM) and associated nutrient fluxes in soils, continuous flux monitoring is indispensable but insufficiently studied yet. We conducted a field study to elucidate the impact of land-use and surface fires on OM and nutrient fluxes with soil solution regarding seasonal and temporal patterns analyzing short (land-use types, but were subjected to strong seasonal patterns. Fire disturbance significantly lowered the annual soil solution pH in both land-uses and increased water fluxes, while DOC fluxes remained unaffected. A positive response of POC and S to fire was limited to short-term effects, while amplified particulate and dissolved nitrogen fluxes were observed in the longer run and co-ocurred with accelerated Ca and Mg fluxes. In summary, surface fires generated stronger effects on element fluxes than the land-use. Fire-induced increases in POM fluxes suggest that the particulate fraction represent a major pathway of OM translocation into the subsoil and beyond. With regard to ecosystem functions, pasture ecosystems were less prone to the risk of nutrient losses following fire events than the forest. In pastures, fire-induced base cation export may accelerate soil acidification, consequently exhausting soil buffer systems and thus may reduce the resilience to acidic depositions and disturbances. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. EXPERIMENTAL DETERMINATION OF CONTAMINANT METAL MOBILITY AS A FUNCTION OF TEMPERATURE, TIME, AND SOLUTION CHEMISTRY

    Energy Technology Data Exchange (ETDEWEB)

    Carroll, Susan A.; O' Day, Peggy A.

    1999-12-31

    During the FY96-FY99 funding cycle we examined the uptake of aqueous strontium onto goethite, kaolinite, and amorphous silica surfaces as a function of pH, total strontium, and temperature. Our overall goal was to produce a mechanistic sorption model that can be used in reaction-transport calculations to predict the mobility and attenuation of radioactive strontium (90Sr) in the environment. Our approach was to combine structural information derived from synchrotron-based x-ray absorption spectroscopic analysis together with macroscopic uptake data and surface complexation models to clarify the physical and chemical structure of sorbed complexes. We chose to study these solids because of the prevalence of clays and iron hydroxides in natural systems, and because silica colloids probably form beneath leaking tanks at Hanford as caustic waste is neutralized. We have published the spectroscopic work in two papers in the Journal of Colloid and Interface Science [1, 2], and will soon submit at third manuscript to Geochemical Transactions [3] combining the sorption and spectroscopic data with a mechanistic complexation model.

  3. Understanding the defect chemistry of alkali metal strontium silicate solid solutions: insights from experiment and theory

    KAUST Repository

    Bayliss, Ryan D.

    2014-09-24

    © the Partner Organisations 2014. Recent reports of remarkably high oxide ion conduction in a new family of strontium silicates have been challenged. It has recently been demonstrated that, in the nominally potassium substituted strontium germanium silicate material, the dominant charge carrier was not the oxygen ion, and furthermore that the material was not single phase (R. D. Bayliss et. al., Energy Environ. Sci., 2014, DOI: 10.1039/c4ee00734d). In this work we re-investigate the sodium-doped strontium silicate material that was reported to exhibit the highest oxide ion conductivity in the solid solution, nominally Sr0.55Na0.45SiO2.775. The results show lower levels of total conductivity than previously reported and sub-micron elemental mapping demonstrates, in a similar manner to that reported for the Sr0.8K0.2Si0.5Ge0.5O2.9 composition, an inhomogeneous chemical distribution correlating with a multiphase material. It is also shown that the conductivity is not related to protonic mobility. A density functional theory computational approach provides a theoretical justification for these new results, related to the high energetic costs associated with oxygen vacancy formation. This journal is

  4. A Titanium–Organic Framework as an Exemplar of Combining the Chemistry of Metal– and Covalent–Organic Frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Ha L.; Gándara, Felipe; Furukawa, Hiroyasu; Doan, Tan L. H.; Cordova, Kyle E.; Yaghi, Omar M.

    2016-04-06

    A crystalline material with a two-dimensional structure, termed metal–organic framework-901 (MOF-901), was prepared using a strategy that combines the chemistry of MOFs and covalent–organic frameworks (COFs). This strategy involves in situ generation of an amine-functionalized titanium oxo cluster, Ti6O6(OCH3)6(AB)6 (AB = 4-aminobenzoate), which was linked with benzene-1,4-dialdehyde using imine condensation reactions, typical of COFs. The crystal structure of MOF-901 is composed of hexagonal porous layers that are likely stacked in staggered conformation (hxl topology). This MOF represents the first example of combining metal cluster chemistry with dynamic organic covalent bond formation to give a new crystalline, extended framework of titanium metal, which is rarely used in MOFs. The incorporation of Ti(IV) units made MOF-901 useful in the photocatalyzed polymerization of methyl methacrylate (MMA). The resulting polyMMA product was obtained with a high-number-average molar mass (26 850 g mol–1) and low polydispersity index (1.6), which in many respects are better than those achieved by the commercially available photocatalyst (P-25 TiO2). Additionally, the catalyst can be isolated, reused, and recycled with no loss in performance.

  5. Combined advanced oxidation and biological treatment processes for the removal of pesticides from aqueous solutions.

    Science.gov (United States)

    Lafi, Walid K; Al-Qodah, Z

    2006-09-01

    Advanced oxidation processes were combined with biological treatment processes in this study to remove both pesticides and then the COD load from aqueous solutions. It was found that O(3) and O(3)/UV oxidation systems were able to reach 90 and 100%, removal of the pesticide Deltamethrin, respectively, in a period of 210 min. The use of O(3) combined with UV radiation enhances pesticides degradation and the residual pesticide reaches zero in the case of Deltamethrin. The combined O(3)/UV system can reduce COD up to 20% if the pH of the solution is above 4. Both pesticide degradation and COD removal in the combined O(3)/UV system follow the pseudo-first-order kinetics and the parameters of this model were evaluated. The application of the biological treatment to remove the bulk COD from different types of feed solution was investigated. More than 95% COD removal was achieved when treated wastewater by the O(3)/UV system was fed to the bioreactor. The parameters of the proposed Grau model were estimated.

  6. Antibacterial efficacy of endodontic irrigating solutions and their combinations in root canals contaminated with Enterococcus faecalis.

    Science.gov (United States)

    Dornelles-Morgental, Renata; Guerreiro-Tanomaru, Juliane Maria; de Faria-Júnior, Norberto Batista; Hungaro-Duarte, Marco Antonio; Kuga, Milton Carlos; Tanomaru-Filho, Mário

    2011-09-01

    The objective of this study was to evaluate the antibacterial efficacy of irrigating solutions and their combinations against Enterococcus faecalis. One hundred ten single-rooted human teeth were inoculated with E. faecalis and incubated for 21 days. Teeth were divided according to the irrigant: Group I (GI), 2.5% sodium hypochlorite solution (NaOCl); GII, 2.5% NaOCl + 10% citric acid; GIII, 2.5% NaOCl + apple cider vinegar; GIV, apple cider vinegar; GV, 2% chlorhexidine solution; GVI, 1% peracetic acid; GVII, saline solution. Microbiological samples were taken after root canal preparation and 7 days later. Data were submitted to ANOVA (5%). All solutions promoted reduction of E. faecalis after instrumentation, but bacterial counts were higher in the final sample. GI, GV, and GVI had lower bacterial counts than the other groups. The irrigating solutions may present activity but do not eradicate E. faecalis in the root canal system. Copyright © 2011 Mosby, Inc. All rights reserved.

  7. Combined use of computational chemistry and chemoinformatics methods for chemical discovery

    Energy Technology Data Exchange (ETDEWEB)

    Sugimoto, Manabu, E-mail: sugimoto@kumamoto-u.ac.jp [Graduate School of Science and Technology, Kumamoto University, 2-39-1, Kurokami, Chuo-ku, Kumamoto 860-8555 (Japan); Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585 (Japan); CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Ideo, Toshihiro; Iwane, Ryo [Graduate School of Science and Technology, Kumamoto University, 2-39-1, Kurokami, Chuo-ku, Kumamoto 860-8555 (Japan)

    2015-12-31

    Data analysis on numerical data by the computational chemistry calculations is carried out to obtain knowledge information of molecules. A molecular database is developed to systematically store chemical, electronic-structure, and knowledge-based information. The database is used to find molecules related to a keyword of “cancer”. Then the electronic-structure calculations are performed to quantitatively evaluate quantum chemical similarity of the molecules. Among the 377 compounds registered in the database, 24 molecules are found to be “cancer”-related. This set of molecules includes both carcinogens and anticancer drugs. The quantum chemical similarity analysis, which is carried out by using numerical results of the density-functional theory calculations, shows that, when some energy spectra are referred to, carcinogens are reasonably distinguished from the anticancer drugs. Therefore these spectral properties are considered of as important measures for classification.

  8. Understanding the solution phase chemistry and solid state thermodynamic behavior of pharmaceutical cocrystals

    Science.gov (United States)

    Maheshwari, Chinmay

    Cocrystals have drawn a lot of research interest in the last decade due to their potential to favorably alter the physicochemical and biopharmaceutical properties of active pharmaceutical ingredients. This dissertation focuses on the thermodynamic stability and solubility of pharmaceutical cocrystals. Specifically, the objectives are to; (i) investigate the influence of coformer properties such as solubility and ionization characteristics on cocrystal solubility and stability as a function of pH, (ii) to measure the thermodynamic solubility of metastable cocrystals, and study the solubility differences measured by kinetic and equilibrium methods, (iii) investigate the role of surfactants on the solubility and synthesis of cocrystals, (iv) investigate the solid state phase transformation of reactants to cocrystals and the factors that influence the reaction kinetics and, (v) provide models that enable the prediction of cocrystal formation by calculating the free energy of formation for a solid to solid transformation of reactants to cocrystals. Cocrystal solubilities were measured directly when cocrystals were thermodynamically stable, while solubilities were calculated from eutectic concentration measurements when cocrystals were of higher solubility than its components. Cocrystal solubility was highly dependent on coformer solubilities for gabapentin-lactam and lamotrigine cocrystals. It was found that melting point is not a good indicator of cocrystal solubility as solute-solvent interactions quantified by the activity coefficient play a huge role in the observed solubility. Similar to salts, cocrystals also exhibit pHmax, however the salts and cocrystals have different dependencies on the parameters that govern the value of pHmax. It is also shown that cocrystals could provide solubility advantage over salts as lamotrigine-nicotinamide cocrystal hydrate has about 6 fold higher solubility relative to lamotrigine-saccharin salt. In the case of mixtures of solid

  9. Star Poly(N-isopropylacrylamide Tethered to Polyhedral Oligomeric Silsesquioxane (POSS Nanoparticles by a Combination of ATRP and Click Chemistry

    Directory of Open Access Journals (Sweden)

    Shiao-Wei Kuo

    2012-01-01

    Full Text Available New star poly(N-isopropylacrylamide-b-polyhedral oligomeric silsesquioxane (PNIPAm-b-POSS copolymers were synthesized from octa-azido functionalized POSS (N3-POSS and alkyne-PNIPAm, which was prepared using an alkyne-functionalized atom transfer radical polymerization (ATRP initiator (propargyl 2-bromo-2-methylpropionamide, via click chemistry. These star PNIPAm-b-POSS copolymers undergo a sharp coil-globule transition in water at above 32°C changing from a hydrophilic state below this temperature to a hydrophobic state above it, which is similar to linear PNIPAm homopolymers. More interestingly, we found that these star polymers exhibited strong blue photoluminescence in water above a lower critical solution temperature (LCST. This photoluminescence was likely due to the constrained geometric freedom and relatively rigid structure caused by intramolecular hydrogen bonding within the star PNIPAm polymers, which exhibit an intrinsic fluorescent behavior.

  10. Solvent and solute ingress into hydrogels resolved by a combination of imaging techniques

    Science.gov (United States)

    Wagner, D.; Burbach, J.; Grünzweig, C.; Hartmann, S.; Lehmann, E.; Egelhaaf, S. U.; Hermes, H. E.

    2016-05-01

    Using simultaneous neutron, fluorescence, and optical brightfield transmission imaging, the diffusion of solvent, fluorescent dyes, and macromolecules into a crosslinked polyacrylamide hydrogel was investigated. This novel combination of different imaging techniques enables us to distinguish the movements of the solvent and fluorescent molecules. Additionally, the swelling or deswelling of the hydrogels can be monitored. From the sequence of images, dye and solvent concentrations were extracted spatially and temporally resolved. Diffusion equations and different boundary conditions, represented by different models, were used to quantitatively analyze the temporal evolution of these concentration profiles and to determine the diffusion coefficients of solvent and solutes. Solute size and network properties were varied and their effect was investigated. Increasing the crosslinking ratio or partially drying the hydrogel was found to hinder solute diffusion due to the reduced pore size. By contrast, solvent diffusion seemed to be slightly faster if the hydrogel was only partially swollen and hence solvent uptake enhanced.

  11. Zinc-Nickel Codeposition in Sulfate Solution Combined Effect of Cadmium and Boric Acid

    Directory of Open Access Journals (Sweden)

    Y. Addi

    2011-01-01

    Full Text Available The combined effect of cadmium and boric acid on the electrodeposition of zinc-nickel from a sulfate has been investigated. The presence of cadmium ion decreases zinc in the deposit. In solution, cadmium inhibits the zinc ion deposition and suppresses it when deposition potential value is more negative than −1.2 V. Low concentration of CdSO4 reduces the anomalous nature of Zn-Ni deposit. Boric acid decreases current density and shifts potential discharge of nickel and hydrogen to more negative potential. The combination of boric acid and cadmium increases the percentage of nickel in the deposit. Boric acid and cadmium.

  12. A study on the interfacial chemistry of magnesium hydroxide surfaces in aqueous phosphate solutions: influence of Ca2+, Cl- and protein.

    Science.gov (United States)

    Gray-Munro, J E; Strong, M

    2013-03-01

    In recent years, magnesium based materials have been proposed as a potential biodegradable metallic implant material for orthopedic applications. Magnesium alloys are an excellent material for this purpose because they have mechanical properties that are similar to bone, have been shown to dissolve in biological fluids and are non-toxic. However, there is still relatively little information on the surface chemistry of these materials in physiological solutions. The interaction of phosphates with magnesium alloys is of particular interest because the deposition of calcium phosphate at implant surfaces is critical to the healing process in orthopedic applications. In the present work, the chemistry at the magnesium hydroxide/solution interface for model solutions containing physiologically relevant ions and protein was investigated using in situ ATR-FTIR. These studies are complemented by ex situ analysis of magnesium alloy coupons exposed to similar solutions. Our results demonstrate that precipitation of phosphate minerals at the solid/liquid interface dominates the observed changes in surface chemistry. The mineralization process was further observed to be strongly affected by the presence of chloride salts and protein in solution. Copyright © 2012 Elsevier Inc. All rights reserved.

  13. New Inverse Kinematics Algorithms Combining Closed Form Solutions with Nonlinear Optimization for Highly Redundant Robotic Systems

    OpenAIRE

    Konietschke, Rainer; Hirzinger, Gerd

    2009-01-01

    This paper presents inverse position kinematics algorithms with real time capability for Justin, a robotic system with high redundancy and many degrees of freedom. The combination of closed form solutions for parts of the kinematic chain embedded in a nonlinear equation solver is shown to be advantageous. The algorithms are evaluated with the DLR service robot Justin both in simulation and reality. Calculation times of 1 ms are achieved, including various optimization criteria for redundancy ...

  14. RETENTION OF HUMIC ACID FROM WATER BY NANOFILTRATION MEMBRANE AND INFLUENCE OF SOLUTION CHEMISTRY ON MEMBRANE PERFORMANCE

    Directory of Open Access Journals (Sweden)

    M. A. Zazouli, S. Nasseri, A. H. Mahvi, M. Gholami, A. R. Mesdaghinia, M. Younesian

    2008-01-01

    Full Text Available The objectives of this research were to investigate the rejection efficiency of salt and hydrophobic fraction of natural organic matter, to study the flux decline behavior with a spiral wound nanofiltration membrane, and also to survey the influence of water chemistry on membrane performance. Experiments were conducted using a cross flow pilot-scale membrane unit with a full circulation mode. Humic acid was used as hydrophobic organic matter and NaCl as background electrolyte. Results showed that flux reduction increased with increasing ionic strength and humic acid concentration, and with lower pH. The rejection efficiency of organic and salt decreased with the decrease in pH and increase in ionic strength, because of osmotic pressure increase, leading to permeate flux decline and decrease in salt rejection. In addition, the improved salt rejection was likely due to Donnan exclusion by humic material close to membrane surfaces. The average rejection efficiency of humic acid and salt ranged between 91.2%-95.25% and 63.6%-80%, respectively. Dissolved organic carbon concentration was less than 0.57mg/L in permeate for all experiments. With increasing organic concentration, the charge of the membrane surface has become more negative due to the adsorption of organic foulants on the membrane surface, and thus increased the electrostatic repulsion. However, the increasing surface charge had the potential to result in a larger molecular weight cut-off of a fouled membrane due to membrane swelling which can lead to lower rejection solutes. Therefore, results of this study indicated that membrane fouling may significantly affect the rejection of organic and ion solute.

  15. Dual-switchable surfaces between hydrophobic and superhydrophobic fabricated by the combination of click chemistry and RAFT

    Directory of Open Access Journals (Sweden)

    M. S. Han

    2014-07-01

    Full Text Available A dual-switchable surface between hydrophobic and superhydrophobic has been fabricated successfully by combining reversible addition-fragmentation chain transfer polymerization (RAFT polymeric technology and thiol-NCO click chemistry. Well-defined block copolymer, poly(7-(6-(acryloyloxy hexyloxy coumarin-b-poly(N-Isopropylacryl amide, was synthesized by RAFT, and then the block copolymer was grafted onto the surface of SiO2 modified by toluene disocynate (TDI via thiol-NCO click chemistry. The results of nuclear magnetic resonance (NMR and Fourier Transform Infrared (FTIR spectroscopies confirmed that the block copolymer (Number average molecular weight (Mn = 9400, polydispersity index (PDI = 1.22 has been synthesized successfully. The static contact angle (CA of the surface prepared by SiO2/P (7-6-AC-b-PNIPAAm switches from 98±2 to 137±2° by adjusting the temperature. Furthermore, the contact angle can also oscillate between 137±2 and 157±2° on the irradiation of UV light at 365 and 254 nm, respectively. The dual-switchable surfaces exhibit high stability between hydrophilicity and superhydrophobicity. Therefore, the method provides a new method to fabricate the dual-stimuli-responsive surface with tunable wettability, reversible switching, and also be easily extended to other dual-responsive surfaces. This ability to control the wettability by the adjustment of the temperature and UV light has applications in a broad range of fields.

  16. Short-term storage stability of NaOCl solutions when combined with Dual Rinse HEDP.

    Science.gov (United States)

    Zollinger, A; Mohn, D; Zeltner, M; Zehnder, M

    2017-11-09

    To assess the stability of NaOCl solutions when combined with a novel product for clinical use, Dual Rinse HEDP, which contains etidronate (1-hydroxyethane 1,1-diphosphonate). Mixtures of NaOCl solutions with Dual Rinse HEDP were prepared so that they initially contained 5.0%, 2.5% or 1.0% NaOCl and always 9.0% of dissolved Dual Rinse HEDP powder per total weight. NaOCl solutions alone were used as controls. The stability of these solutions over 8 h was assessed in transparent borosilicate glass bottles at ambient temperature (23 °C). Subsequently, the effects of heating (60 °C) or storing the solutions at 5 °C were studied in polypropylene syringes. NaOCl concentrations were measured by iodometric titration, that is free available chlorine contents. Experiments were performed in triplicate. In the glass bottles at 23 °C, the 5.0% NaOCl/9.0% Dual Rinse HEDP solution lost 20% of the available chlorine after 1 h, whilst the corresponding 2.5% NaOCl and 1.0% NaOCl solutions retained this relative amount of available chlorine for 2 and 4 h, respectively. Results obtained in the glass bottles were similar to those achieved in the syringes. Heating of the NaOCl/Dual Rinse HEDP mixtures had a detrimental effect on available chlorine, with a complete loss after 1 h. In contrast, storing the NaOCl/Dual Rinse HEDP mixtures in a refrigerator at 5 °C kept the available chlorine high for 7 h, with the expected loss after a further hour of storage at 23 °C. Initial NaOCl concentration and temperature both affected short-term storage stability of combined solutions containing Dual Rinse HEDP. © 2017 International Endodontic Journal. Published by John Wiley & Sons Ltd.

  17. Design, Synthesis and Characterization of Polyethylene-Based Macromolecular Architectures by Combining Polyhomologation with Powerful Linking Chemistry

    KAUST Repository

    Alkayal, Nazeeha

    2016-09-05

    Polyhomologation is a powerful method to prepare polyethylene-based materials with controlled molecular weight, topology and composition. This dissertation focuses on the discovery of new synthetic routes to prepare polyethylene-based macromolecular architectures by combining polyhomologation with highly orthogonal and efficient linking reactions such as Diels Alder, copper-catalyzed azide-alkyne cycloaddition (CuAAC), and Glaser. Taking advantage of functionalized polyhomologation initiators, as well as of the efficient coupling chemistry, we were able to synthesize various types of polymethylene (polyethylene)-based materials with complex architectures including linear co/terpolymers, graft terpolymers, and tadpole copolymers. In the first project, a facile synthetic route towards well-defined polymethylene-based co/terpolymers, by combining the anthracene/maleimide Diels–Alder reaction with polyhomologation, is presented. For the synthesis of diblock copolymers the following approach was applied: (a) synthesis of α-anthracene-ω-hydroxy-polymethylene by polyhomologation using tri (9 anthracene-methyl propyl ether) borane as the initiator, (b) synthesis of furan-protected-maleimide-terminated poly(ε-caprolactone) or polyethylene glycol and (c) Diels–Alder reaction between anthracene and maleimide-terminated polymers. In the case of triblock terpolymers, the α-anthracene-ω-hydroxy polymethylene was used as a macroinitiator for the ring-opening polymerization of D, L-lactide to afford an anthracene-terminated PM-b-PLA copolymer, followed by the Diels–Alder reaction with furan-protected maleimide-terminated poly (ε-caprolactone) or polyethylene glycol to give the triblock terpolymers. The synthetic methodology is general and potentially applicable to a range of polymers. The coupling reaction applied in the second project of this dissertation was copper-catalyzed “click” cycloaddition of azides and alkynes (CuAAC). Novel well-defined polyethylene

  18. Noise reduction in urban LRT networks by combining track based solutions.

    Science.gov (United States)

    Vogiatzis, Konstantinos; Vanhonacker, Patrick

    2016-10-15

    The overall objective of the Quiet-Track project is to provide step-changing track based noise mitigation and maintenance schemes for railway rolling noise in LRT (Light Rail Transit) networks. WP 4 in particular focuses on the combination of existing track based solutions to yield a global performance of at least 6dB(A). The validation was carried out using a track section in the network of Athens Metro Line 1 with an existing outside concrete slab track (RHEDA track) where high airborne rolling noise was observed. The procedure for the selection of mitigation measures is based on numerical simulations, combining WRNOISE and IMMI software tools for noise prediction with experimental determination of the required track and vehicle parameters (e.g., rail and wheel roughness). The availability of a detailed rolling noise calculation procedure allows for detailed designing of measures and of ranking individual measures. It achieves this by including the modelling of the wheel/rail source intensity and of the noise propagation with the ability to evaluate the effect of modifications at source level (e.g., grinding, rail dampers, wheel dampers, change in resiliency of wheels and/or rail fixation) and of modifications in the propagation path (absorption at the track base, noise barriers, screening). A relevant combination of existing solutions was selected in the function of the simulation results. Three distinct existing solutions were designed in detail aiming at a high rolling noise attenuation and not affecting the normal operation of the metro system: Action 1: implementation of sound absorbing precast elements (panel type) on the track bed, Action 2: implementation of an absorbing noise barrier with a height of 1.10-1.20m above rail level, and Action 3: installation of rail dampers. The selected solutions were implemented on site and the global performance was measured step by step for comparison with simulations. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. One-pot peptide and protein conjugation: a combination of enzymatic transamidation and click chemistry.

    Science.gov (United States)

    Rachel, N M; Pelletier, J N

    2016-02-11

    Enzymatic transamidation and copper-catalyzed azide-alkyne cycloaddition (CuAAC) were combined to yield covalently conjugated peptides and proteins. The addition of glutathione preserved enzymatic activity in the presence of copper. Tuning the reaction kinetics was key to success, providing up to 95% conversion. This one-pot reaction allowed for targeted fluorescent protein labeling.

  20. Heterofunctional Glycopolypeptides by Combination of Thiol-Ene Chemistry and NCA Polymerization.

    Science.gov (United States)

    Krannig, Kai-Steffen; Schlaad, Helmut

    2016-01-01

    Glycopolypeptides are prepared either by the polymerization of glycosylated amino acid N-carboxyanhydrides (NCAs) or by the post-polymerization functionalization of polypeptides with suitable functional groups. Here we present a method for the in-situ functionalization and (co-) polymerization of allylglycine N-carboxyanhydride in a facile one-pot procedure, combining radical thiol-ene photochemistry and nucleophilic ring-opening polymerization techniques, to yield well-defined heterofunctional glycopolypeptides.

  1. Green Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Collison, Melanie

    2011-05-15

    Green chemistry is the science of chemistry used in a way that will not use or create hazardous substances. Dr. Rui Resendes is working in this field at GreenCentre Canada, an offshoot of PARTEQ Innovations in Kingston, Ontario. GreenCentre's preliminary findings suggest their licensed product {sup S}witchable Solutions{sup ,} featuring 3 classes of solvents and a surfactant, may be useful in bitumen oil sands extraction.

  2. Analytical solutions of convection–diffusion problems by combining Laplace transform method and homotopy perturbation method

    Directory of Open Access Journals (Sweden)

    Sumit Gupta

    2015-09-01

    Full Text Available The aim of this paper was to present a user friendly numerical algorithm based on homotopy perturbation transform method for solving various linear and nonlinear convection-diffusion problems arising in physical phenomena where particles, energy, or other physical quantities are transferred inside a physical system due to two processes: diffusion and convection. The homotopy perturbation transform method is a combined form of the homotopy perturbation method and Laplace transform method. The nonlinear terms can be easily obtained by the use of He’s polynomials. The technique presents an accurate methodology to solve many types of partial differential equations The approximate solutions obtained by proposed scheme in a wide range of the problem’s domain were compared with those results obtained from the actual solutions. The comparison shows a precise agreement between the results.

  3. Transport and retention of biochar nanoparticles in a paddy soil under environmentally-relevant solution chemistry conditions.

    Science.gov (United States)

    Chen, Ming; Wang, Dengjun; Yang, Fan; Xu, Xiaoyun; Xu, Nan; Cao, Xinde

    2017-11-01

    Land application of biochar has been increasingly recommended as a powerful strategy for carbon sequestration and soil remediation. However, the biochar particles, especially those in the nanoscale range, may migrate or carry the inherent contaminants along the soil profile, posing a potential risk to the groundwater. This study investigated the transport and retention of wood chip-derived biochar nanoparticles (NPs) in water-saturated columns packed with a paddy soil. The environmentally-relevant soil solution chemistry including ionic strength (0.10-50 mM), electrolyte type (NaCl and CaCl2), and natural organic matter (0-10 mg L(-1) humic acid) were tested to elucidate their effects on the biochar NPs transport. Higher mobility of biochar NPs was observed in the soil at lower ionic strengths, with CaCl2 electrolyte being more effective than NaCl in decreasing biochar NPs transport. The retained biochar NPs in NaCl was re-entrained (∼57.7%) upon lowering transient pore-water ionic strength, indicating that biochar NPs were reversibly retained in the secondary minimum. In contrast, negligible re-entrainment of biochar NPs occurred in CaCl2 due to the primary minimum and/or particle aggregation. Humic acid increased the mobility of biochar NPs, likely due to enhanced electrosteric repulsive interactions. The transport behaviors of biochar NPs can be well interpreted by a two-site kinetic retention model that assumes reversible retention for one site, and irreversible retention for the other site. Our findings indicated that the transport of wood chip biochar NPs is significant in the paddy soil, highlighting the importance of understanding the mobility of biochar NPs in natural soils for accurately assessing their environmental impacts. Copyright © 2017 Elsevier Ltd. All rights reserved.

  4. Removal of triazine-based pollutants from water by carbon nanotubes: Impact of dissolved organic matter (DOM) and solution chemistry.

    Science.gov (United States)

    Engel, Maya; Chefetz, Benny

    2016-12-01

    Adsorption of organic pollutants by carbon nanotubes (CNTs) in the environment or removal of pollutants during water purification require deep understanding of the impacts of the presence of dissolved organic matter (DOM). DOM is an integral part of environmental systems and plays a key role affecting the behavior of organic pollutants. In this study, the effects of solution chemistry (pH and ionic strength) and the presence of DOM on the removal of atrazine and lamotrigine by single-walled CNTs (SWCNTs) was investigated. The solubility of atrazine slightly decreased (∼5%) in the presence of DOM, whereas that of lamotrigine was significantly enhanced (by up to ∼70%). Simultaneous introduction of DOM and pollutant resulted in suppression of removal of both atrazine and lamotrigine, which was attributed to DOM-pollutant competition or blockage of adsorption sites by DOM. However the decrease in removal of lamotrigine was also a result of its complexation with DOM. Pre-introduction of DOM significantly reduced pollutant adsorption by the SWCNTs, whereas introduction of DOM after the pollutant resulted in the release of adsorbed atrazine and lamotrigine from the SWCNTs. These data imply that DOM exhibits higher affinity for the adsorption sites than the triazine-based pollutants. In the absence of DOM atrazine was a more effective competitor than lamotrigine for adsorption sites in SWCNTs. However, competition between pollutants in the presence of DOM revealed lamotrigine as the better competitor. Our findings help unravel the complex DOM-organic pollutant-CNT system and will aid in CNT-implementation in water-purification technologies. Copyright © 2016 Elsevier Ltd. All rights reserved.

  5. An analysis of 16-17-year-old students' understanding of solution chemistry concepts using a two-tier diagnostic instrument

    Science.gov (United States)

    Adadan, Emine; Savasci, Funda

    2012-03-01

    This study focused on the development of a two-tier multiple-choice diagnostic instrument, which was designed and then progressively modified, and implemented to assess students' understanding of solution chemistry concepts. The results of the study are derived from the responses of 756 Grade 11 students (age 16-17) from 14 different high schools who participated in the study. The final version of the instrument included a total of 13 items that addressed the six aspects of solution chemistry, and students' understandings in the test were challenged in multiple contexts with multiple modes and levels of representation. Cronbach alpha reliability coefficients for the content tier and both tiers of the test were found to be 0.697 and 0.748, respectively. Results indicated that a substantial number of students held an inadequate understanding of solution chemistry concepts. In addition, 21 alternative conceptions observed in more than 10% of the students were reported, along with discussion on possible sources of such conceptions.

  6. Solution chemistry effects on the stress corrosion cracking behavior of alloy 2090 (Al-Li-Cu) and alloy 2024 (Al-Cu-Mg)

    Science.gov (United States)

    Moran, James P.; Stoner, Glenn E.

    1989-01-01

    The SCC initiation behavior of alloys 2090 and 2024 is examined in various NaCl-based environments. The pre-exposure and bulk/local solution chemistry effects discovered by Holroyd et al. (1986) are investigated, with emphasis on the effect of bulk solution chemistries and atmospheric CO2 on the occluded cell environment and the role of the occluded environment in the crack initiation and early-stage propagation processes. It was found that constant immersion in NaCl does not promote SCC in alloy 2090 or alloy 2024. Upon removal from NaCl, SCC is quickly facilitated, but only in the presence of atmospheric CO2. The need for CO2 is attributed to an increase in carbonate concentrations, eventually allowing passivation of blunted fissures by precipitation of Li2CO3. It is inferred that any effects due to aging are small in magnitude, relative to the effects of subtle changes in the bulk/local solution chemistries.

  7. Charge-assisted triel bonding interactions in solid state chemistry: A combined computational and crystallographic study

    Science.gov (United States)

    Bauzá, Antonio; García-Llinás, Xavier; Frontera, Antonio

    2016-12-01

    A combined energetic and geometric study of a series of triel bond complexes involving haloborane salts has been carried out at the M06-2X/def2-QZVPD level of theory. We have used 1-(dihaloboranyl)pyridin-1-ium compounds Py+BX2 (X = Cl, Br and I) as triel bond donors and Cl-, Br-, HCO2-, BF4- and ClO4- as electron donor moieties. In addition we have used Bader's theory of 'atoms in molecules' to further characterize the noncovalent interactions described herein. Finally, several examples were retrieved from the CSD (Cambridge Structural Database) in order to provide experimental support to the results presented in this work.

  8. Combining crystallography and EPR: crystal and solution structures of the multidomain cochaperone DnaJ

    Energy Technology Data Exchange (ETDEWEB)

    Barends, Thomas R. M., E-mail: thomas.barends@mpimf-heidelberg.mpg.de [MPI for Medical Research, Heidelberg (Germany); Brosi, Richard W. W. [Freie Universitat Berlin, Berlin (Germany); Steinmetz, Andrea; Scherer, Anna; Hartmann, Elisabeth; Eschenbach, Jessica; Lorenz, Thorsten [MPI for Medical Research, Heidelberg (Germany); Seidel, Ralf [MPI for Molecular Physiology, Dortmund (Germany); Shoeman, Robert L.; Zimmermann, Sabine [MPI for Medical Research, Heidelberg (Germany); Bittl, Robert [Freie Universitat Berlin, Berlin (Germany); Schlichting, Ilme; Reinstein, Jochen [MPI for Medical Research, Heidelberg (Germany)

    2013-08-01

    The crystal structure of the N-terminal part of T. thermophilus DnaJ unexpectedly showed an ordered GF domain and guided the design of a construct enabling the first structure determination of a complete DnaJ cochaperone molecule. By combining the crystal structures with spin-labelling EPR and cross-linking in solution, a dynamic view of this flexible molecule was developed. Hsp70 chaperones assist in a large variety of protein-folding processes in the cell. Crucial for these activities is the regulation of Hsp70 by Hsp40 cochaperones. DnaJ, the bacterial homologue of Hsp40, stimulates ATP hydrolysis by DnaK (Hsp70) and thus mediates capture of substrate protein, but is also known to possess chaperone activity of its own. The first structure of a complete functional dimeric DnaJ was determined and the mobility of its individual domains in solution was investigated. Crystal structures of the complete molecular cochaperone DnaJ from Thermus thermophilus comprising the J, GF and C-terminal domains and of the J and GF domains alone showed an ordered GF domain interacting with the J domain. Structure-based EPR spin-labelling studies as well as cross-linking results showed the existence of multiple states of DnaJ in solution with different arrangements of the various domains, which has implications for the function of DnaJ.

  9. The restriction enzyme SgrAI: structure solution via combination of poor MIRAS and MR phases

    Energy Technology Data Exchange (ETDEWEB)

    Dunten, Pete W., E-mail: pete@slac.stanford.edu [Stanford Synchrotron Radiation Laboratory, Stanford University, Menlo Park, CA 94025 (United States); Little, Elizabeth J.; Horton, Nancy C. [Department of Biochemistry and Molecular Biophysics, University of Arizona, Tucson, AZ 85721 (United States); Stanford Synchrotron Radiation Laboratory, Stanford University, Menlo Park, CA 94025 (United States)

    2009-04-01

    Phase information from both MIRAS and MR was used to produce an interpretable electron-density map of the novel type II restriction endonuclease SgrAI bound to DNA. The MR solution corrected an instructive error in the initially chosen averaging transformation. Uninterpretable electron-density maps were obtained using either MIRAS phases or MR phases in attempts to determine the structure of the type II restriction endonuclease SgrAI bound to DNA. While neither solution strategy was particularly promising (map correlation coefficients of 0.29 and 0.22 with the final model, respectively, for the MIRAS and MR phases and Phaser Z scores of 4.0 and 4.3 for the rotation and translation searches), phase combination followed by density modification gave a readily interpretable map. MR with a distantly related model located a dimer in the asymmetric unit and provided the correct transformation to use in averaging electron density between SgrAI subunits. MIRAS data sets with low substitution and MR solutions from only distantly related models should not be ignored, as poor-quality starting phases can be significantly improved. The bootstrapping strategy employed to improve the initial MIRAS phases is described.

  10. Optimal Power Flow Solution for Combined Economic Emission dispatch Problem using Particle Swarm Optimization Technique

    Directory of Open Access Journals (Sweden)

    P. Ajay - D - Vimal Raj

    2007-03-01

    Full Text Available This paper presents a Particle Swarm Optimization (PSO based algorithm for Optimal Power Flow (OPF in Combined Economic Emission Dispatch (CEED environment of thermal units while satisfying the constraints such as generator capacity limits, power balance and line flow limits. Particle Swarm Optimization is a population based stochastic optimization, developed by Kennedy and Eberhart [12], in which members within a group share the information among them to achieve the global best position. This method is dynamic in nature and it overcomes the shortcomings of other evolutionary computation techniques such as premature convergence and provides high quality solutions. The performance of the proposed method has been demonstrated on IEEE 30 bus system with six generating units. The problem has been formulated as a single optimization problem to obtain the solution for optimal power flow problem with combined fuel cost and environment impact as objectives. The results obtained by the proposed method are better than any other evolutionary computation techniques proposed so far.

  11. Effects of simulated acid rain on soil and soil solution chemistry in a monsoon evergreen broad-leaved forest in southern China.

    Science.gov (United States)

    Qiu, Qingyan; Wu, Jianping; Liang, Guohua; Liu, Juxiu; Chu, Guowei; Zhou, Guoyi; Zhang, Deqiang

    2015-05-01

    Acid rain is an environmental problem of increasing concern in China. In this study, a laboratory leaching column experiment with acid forest soil was set up to investigate the responses of soil and soil solution chemistry to simulated acid rain (SAR). Five pH levels of SAR were set: 2.5, 3.0, 3.5, 4.0, and 4.5 (as a control, CK). The results showed that soil acidification would occur when the pH of SAR was ≤3.5. The concentrations of NO₃(-)and Ca(2+) in the soil increased significantly when the pH of SAR fell 3.5. The concentration of SO₄(2-) in the soil increased significantly when the pH of SAR was effects of SAR on soil solution chemistry became increasingly apparent as the experiment proceeded (except for Na(+) and dissolved organic carbon (DOC)). The net exports of NO₃(-), SO₄(2-), Mg(2+), and Ca(2+) increased about 42-86% under pH 2.5 treatment as compared to CK. The Ca(2+) was sensitive to SAR, and the soil could release Ca(2+) through mineral weathering to mitigate soil acidification. The concentration of exchangeable Al(3+) in the soil increased with increasing the acidity of SAR. The releases of soluble Al and Fe were SAR pH dependent, and their net exports under pH 2.5 treatment were 19.6 and 5.5 times, respectively, higher than that under CK. The net export of DOC was reduced by 12-29% under SAR treatments as compared to CK. Our results indicate the chemical constituents in the soil are more sensitive to SAR than those in the soil solution, and the effects of SAR on soil solution chemistry depend not only on the intensity of SAR but also on the duration of SAR addition. The soil and soil solution chemistry in this region may not be affected by current precipitation (pH≈4.5) in short term, but the soil and soil leachate chemistry may change dramatically if the pH of precipitation were below 3.5 and 3.0, respectively.

  12. HPLC-DAD-ELSD Combined Pharmacodynamics and Serum Medicinal Chemistry for Quality Assessment of Huangqi Granule.

    Directory of Open Access Journals (Sweden)

    Huaguo Chen

    Full Text Available To more scientifically and reasonably control the quality of Huangqi Granules, preliminary studies on the pharmacodynamics and serum pharmacochemistry of this medicine were performed. DPPH and MTT experiments showed that water extracts of Huangqi Granules had good antioxidant activity and increased immunity. Timed blood samples collected 5 min, 15 min, and 30 min after oral administration of a set amount of Huangqi Granules were collected and tested using UPLC-ESI-MS/MS. As a result, calycosin-7-O-β-D-glucoside, ononin, calycosin, astragaloside IV, and formononetin were found to exist in rat blood after dosing, indicating that the five chemical compounds might have pharmacological activity, and based on this result, they were designated biomarkers for quality control of Huangqi Granules. Consequently, a simple, rapid and efficient method was developed in the present study for the simultaneous determination of the five characteristic compounds in Huangqi Granules using HPLC-DAD-ELSD.The separation was performed using an Agilent Hypersil ODS column (4.6 × 250 mm, 5 μm at 30 ℃. The mobile phase was composed of water (solvent A and acetonitrile (solvent B with a flow rate of 1 mL/min. The drift tube temperature of the ELSD system was set to 85 ℃, and the nitrogen pressure was 3.5 bar.All five characteristic compounds had good linear behavior with r2 values greater than 0.9972. The recoveries varied from 96.31% to 101.22%. Subsequently, the developed method was applied to evaluate the quality of Huangqi Granules from different batches, and hierarchical clustering analysis (HCA was used to analyze the classification of the samples based on the values of the five compounds.The established HPLC method combined with HCA proved to be effective to evaluate the quality of Huangqi Granules.

  13. Combining ring-opening metathesis polymerization and thiol-ene coupling chemistries: facile access to novel functional linear and nonlinear macromolecules.

    Science.gov (United States)

    Lowe, Andrew B; Liu, Meina; van Hensbergen, Johannes Arend; Burford, Robert P

    2014-02-01

    The aim of this article is to highlight recent examples in which two powerful synthetic tools, namely ring-opening metathesis polymerization (ROMP) and thiol-ene (including the thiol-Michael variant) click chemistry have been combined to facilitate the preparation of novel functional materials of varying topology. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Combined Heat and Power: Effective Energy Solutions for a Sustainable Future

    Energy Technology Data Exchange (ETDEWEB)

    Shipley, Ms. Anna [Sentech, Inc.; Hampson, Anne [Energy and Environmental Analysis, Inc., an ICF Company; Hedman, Mr. Bruce [Energy and Environmental Analysis, Inc., an ICF Company; Garland, Patricia W [ORNL; Bautista, Paul [Sentech, Inc.

    2008-12-01

    Combined Heat and Power (CHP) solutions represent a proven and effective near-term energy option to help the United States enhance energy efficiency, ensure environmental quality, promote economic growth, and foster a robust energy infrastructure. Using CHP today, the United States already avoids more than 1.9 Quadrillion British thermal units (Quads) of fuel consumption and 248 million metric tons of carbon dioxide (CO{sub 2}) emissions annually compared to traditional separate production of electricity and thermal energy. This CO{sub 2} reduction is the equivalent of removing more than 45 million cars from the road. In addition, CHP is one of the few options in the portfolio of energy alternatives that combines environmental effectiveness with economic viability and improved competitiveness. This report describes in detail the four key areas where CHP has proven its effectiveness and holds promise for the future as an: (1) Environmental Solution: Significantly reducing CO{sub 2} emissions through greater energy efficiency; (2) Competitive Business Solution: Increasing efficiency, reducing business costs, and creating green-collar jobs; (3) Local Energy Solution: Deployable throughout the US; and (4) Infrastructure Modernization Solution: Relieving grid congestion and improving energy security. CHP should be one of the first technologies deployed for near-term carbon reductions. The cost-effectiveness and near-term viability of widespread CHP deployment place the technology at the forefront of practical alternative energy solutions such as wind, solar, clean coal, biofuels, and nuclear power. Clear synergies exist between CHP and most other technologies that dominate the energy and environmental policy dialogue in the country today. As the Nation transforms how it produces, transports, and uses the many forms of energy, it must seize the clear opportunity afforded by CHP in terms of climate change, economic competitiveness, energy security, and infrastructure

  15. Effect of surface chemistry, solution pH, and ionic strength on the removal of herbicides diuron and amitrole from water by an activated carbon fiber.

    Science.gov (United States)

    Fontecha-Cámara, M A; López-Ramón, M V; Alvarez-Merino, M A; Moreno-Castilla, C

    2007-01-30

    A study was conducted on the effects of carbon surface chemistry, solution pH, and ionic strength on the removal of diuron and amitrole from aqueous solutions by adsorption on an as-received and oxidized activated carbon fiber. Results obtained were explained by the surface characteristics of the adsorbents and the characteristics of the herbicide molecules. Under the experimental conditions used, diuron uptake was much higher than that of amitrole, despite its larger molecular dimensions, due to the lesser water solubility, greater hydrophobicity, and larger dipolar moment of diuron compared with amitrole. Uptake variations associated with differences in carbon surface oxidation, solution pH, and ionic strength were explained by corresponding changes in electrostatic, hydrophobic, and van der Waals interactions.

  16. Probabilistic solutions of nonlinear oscillators excited by combined colored and white noise excitations

    Science.gov (United States)

    Siu-Siu, Guo; Qingxuan, Shi

    2017-03-01

    In this paper, single-degree-of-freedom (SDOF) systems combined to Gaussian white noise and Gaussian/non-Gaussian colored noise excitations are investigated. By expressing colored noise excitation as a second-order filtered white noise process and introducing colored noise as an additional state variable, the equation of motion for SDOF system under colored noise is then transferred artificially to multi-degree-of-freedom (MDOF) system under white noise excitations with four-coupled first-order differential equations. As a consequence, corresponding Fokker-Planck-Kolmogorov (FPK) equation governing the joint probabilistic density function (PDF) of state variables increases to 4-dimension (4-D). Solution procedure and computer programme become much more sophisticated. The exponential-polynomial closure (EPC) method, widely applied for cases of SDOF systems under white noise excitations, is developed and improved for cases of systems under colored noise excitations and for solving the complex 4-D FPK equation. On the other hand, Monte Carlo simulation (MCS) method is performed to test the approximate EPC solutions. Two examples associated with Gaussian and non-Gaussian colored noise excitations are considered. Corresponding band-limited power spectral densities (PSDs) for colored noise excitations are separately given. Numerical studies show that the developed EPC method provides relatively accurate estimates of the stationary probabilistic solutions, especially the ones in the tail regions of the PDFs. Moreover, statistical parameter of mean-up crossing rate (MCR) is taken into account, which is important for reliability and failure analysis. Hopefully, our present work could provide insights into the investigation of structures under random loadings.

  17. Thermodynamic analysis of engineering solutions aimed at raising the efficiency of integrated gasification combined cycle

    Science.gov (United States)

    Gordeev, S. I.; Bogatova, T. F.; Ryzhkov, A. F.

    2017-11-01

    Raising the efficiency and environmental friendliness of electric power generation from coal is the aim of numerous research groups today. The traditional approach based on the steam power cycle has reached its efficiency limit, prompted by materials development and maneuverability performance. The rival approach based on the combined cycle is also drawing nearer to its efficiency limit. However, there is a reserve for efficiency increase of the integrated gasification combined cycle, which has the energy efficiency at the level of modern steam-turbine power units. The limit of increase in efficiency is the efficiency of NGCC. One of the main problems of the IGCC is higher costs of receiving and preparing fuel gas for GTU. It would be reasonable to decrease the necessary amount of fuel gas in the power unit to minimize the costs. The effect can be reached by raising of the heat value of fuel gas, its heat content and the heat content of cycle air. On the example of the process flowsheet of the IGCC with a power of 500 MW, running on Kuznetsk bituminous coal, by means of software Thermoflex, the influence of the developed technical solutions on the efficiency of the power plant is considered. It is received that rise in steam-air blast temperature to 900°C leads to an increase in conversion efficiency up to 84.2%. An increase in temperature levels of fuel gas clean-up to 900°C leads to an increase in the IGCC efficiency gross/net by 3.42%. Cycle air heating reduces the need for fuel gas by 40% and raises the IGCC efficiency gross/net by 0.85-1.22%. The offered solutions for IGCC allow to exceed net efficiency of analogous plants by 1.8-2.3%.

  18. Fast solution of elliptic partial differential equations using linear combinations of plane waves.

    Science.gov (United States)

    Pérez-Jordá, José M

    2016-02-01

    Given an arbitrary elliptic partial differential equation (PDE), a procedure for obtaining its solution is proposed based on the method of Ritz: the solution is written as a linear combination of plane waves and the coefficients are obtained by variational minimization. The PDE to be solved is cast as a system of linear equations Ax=b, where the matrix A is not sparse, which prevents the straightforward application of standard iterative methods in order to solve it. This sparseness problem can be circumvented by means of a recursive bisection approach based on the fast Fourier transform, which makes it possible to implement fast versions of some stationary iterative methods (such as Gauss-Seidel) consuming O(NlogN) memory and executing an iteration in O(Nlog(2)N) time, N being the number of plane waves used. In a similar way, fast versions of Krylov subspace methods and multigrid methods can also be implemented. These procedures are tested on Poisson's equation expressed in adaptive coordinates. It is found that the best results are obtained with the GMRES method using a multigrid preconditioner with Gauss-Seidel relaxation steps.

  19. A Combined MPI-CUDA Parallel Solution of Linear and Nonlinear Poisson-Boltzmann Equation

    Directory of Open Access Journals (Sweden)

    José Colmenares

    2014-01-01

    Full Text Available The Poisson-Boltzmann equation models the electrostatic potential generated by fixed charges on a polarizable solute immersed in an ionic solution. This approach is often used in computational structural biology to estimate the electrostatic energetic component of the assembly of molecular biological systems. In the last decades, the amount of data concerning proteins and other biological macromolecules has remarkably increased. To fruitfully exploit these data, a huge computational power is needed as well as software tools capable of exploiting it. It is therefore necessary to move towards high performance computing and to develop proper parallel implementations of already existing and of novel algorithms. Nowadays, workstations can provide an amazing computational power: up to 10 TFLOPS on a single machine equipped with multiple CPUs and accelerators such as Intel Xeon Phi or GPU devices. The actual obstacle to the full exploitation of modern heterogeneous resources is efficient parallel coding and porting of software on such architectures. In this paper, we propose the implementation of a full Poisson-Boltzmann solver based on a finite-difference scheme using different and combined parallel schemes and in particular a mixed MPI-CUDA implementation. Results show great speedups when using the two schemes, achieving an 18.9x speedup using three GPUs.

  20. A combined MPI-CUDA parallel solution of linear and nonlinear Poisson-Boltzmann equation.

    Science.gov (United States)

    Colmenares, José; Galizia, Antonella; Ortiz, Jesús; Clematis, Andrea; Rocchia, Walter

    2014-01-01

    The Poisson-Boltzmann equation models the electrostatic potential generated by fixed charges on a polarizable solute immersed in an ionic solution. This approach is often used in computational structural biology to estimate the electrostatic energetic component of the assembly of molecular biological systems. In the last decades, the amount of data concerning proteins and other biological macromolecules has remarkably increased. To fruitfully exploit these data, a huge computational power is needed as well as software tools capable of exploiting it. It is therefore necessary to move towards high performance computing and to develop proper parallel implementations of already existing and of novel algorithms. Nowadays, workstations can provide an amazing computational power: up to 10 TFLOPS on a single machine equipped with multiple CPUs and accelerators such as Intel Xeon Phi or GPU devices. The actual obstacle to the full exploitation of modern heterogeneous resources is efficient parallel coding and porting of software on such architectures. In this paper, we propose the implementation of a full Poisson-Boltzmann solver based on a finite-difference scheme using different and combined parallel schemes and in particular a mixed MPI-CUDA implementation. Results show great speedups when using the two schemes, achieving an 18.9x speedup using three GPUs.

  1. Degradation of triclosan in aqueous solution by dielectric barrier discharge plasma combined with activated carbon fibers.

    Science.gov (United States)

    Xin, Lu; Sun, Yabing; Feng, Jingwei; Wang, Jian; He, Dong

    2016-02-01

    The degradation of triclosan (TCS) in aqueous solution by dielectric barrier discharge (DBD) plasma with activated carbon fibers (ACFs) was investigated. In this study, ACFs and DBD plasma coexisted in a planar DBD plasma reactor, which could synchronously achieve degradation of TCS, modification and in situ regeneration of ACFs, enhancing the effect of recycling of ACFs. The properties of ACFs before and after modification by DBD plasma were characterized by BET and XPS. Various processing parameters affecting the synergetic degradation of TCS were also investigated. The results exhibited excellent synergetic effects in DBD plasma-ACFs system on TCS degradation. The degradation efficiency of 120 mL TCS with initial concentration of 10 mg L(-1) could reach 93% with 1 mm thick ACFs in 18 min at input power of 80 W, compared with 85% by single DBD plasma. Meanwhile, the removal rate of total organic carbon increased from 12% at pH 6.26-24% at pH 3.50. ACFs could ameliorate the degradation efficiency for planar DBD plasma when treating TCS solution at high flow rates or at low initial concentrations. A possible degradation pathway of TCS was investigated according to the detected intermediates, which were identified by liquid chromatography-hybrid quadrupole time-of-flight mass spectrometry (LC-QTOF-MS) combined with theoretical calculation of Gaussian 09 program. Copyright © 2015 Elsevier Ltd. All rights reserved.

  2. Relaxation dynamics of lysozyme in solution under pressure: Combining molecular dynamics simulations and quasielastic neutron scattering

    Energy Technology Data Exchange (ETDEWEB)

    Calandrini, V. [Centre de Biophysique Moleculaire, Rue Charles Sadron, 45071 Orleans (France); Synchrotron Soleil, L' Orme de Merisiers, B.P. 48, 91192 Gif-sur-Yvette (France); Hamon, V. [Centre de Biophysique Moleculaire, Rue Charles Sadron, 45071 Orleans (France); Hinsen, K. [Centre de Biophysique Moleculaire, Rue Charles Sadron, 45071 Orleans (France); Synchrotron Soleil, L' Orme de Merisiers, B.P. 48, 91192 Gif-sur-Yvette (France); Calligari, P. [Centre de Biophysique Moleculaire, Rue Charles Sadron, 45071 Orleans (France); Institut Laue-Langevin, 6 Rue Jules Horowitz, B.P. 156, 38042 Grenoble (France); Laboratoire Leon Brillouin, CEA Saclay, 91191 Gif-sur-Yvette (France); Bellissent-Funel, M.-C. [Laboratoire Leon Brillouin, CEA Saclay, 91191 Gif-sur-Yvette (France); Kneller, G.R. [Centre de Biophysique Moleculaire, Rue Charles Sadron, 45071 Orleans (France); Synchrotron Soleil, L' Orme de Merisiers, B.P. 48, 91192 Gif-sur-Yvette (France)], E-mail: kneller@cnrs-orleans.fr

    2008-04-18

    This paper presents a study of the influence of non-denaturing hydrostatic pressure on the relaxation dynamics of lysozyme in solution, which combines molecular dynamics simulations and quasielastic neutron scattering experiments. We compare results obtained at ambient pressure and at 3 kbar. Experiments have been performed at pD 4.6 and at a protein concentration of 60 mg/ml. For both pressures we checked the monodispersity of the protein solution by small angle neutron scattering. To interpret the simulation results and the experimental data, we adopt the fractional Ornstein-Uhlenbeck process as a model for the internal relaxation dynamics of the protein. On the experimental side, global protein motions are accounted for by the model of free translational diffusion, neglecting the much slower rotational diffusion. We find that the protein dynamics in the observed time window from about 1 to 100 ps is slowed down under pressure, while its fractal characteristics is preserved, and that the amplitudes of the motions are reduced by about 20%. The slowing down of the relaxation is reduced with increasing q-values, where more localized motions are seen.

  3. Magnetic biochar combining adsorption and separation recycle for removal of chromium in aqueous solution.

    Science.gov (United States)

    Xin, Ouyang; Yitong, Han; Xi, Cao; Jiawei, Chen

    2017-03-01

    Biochar has been developed in recent years for the removal of contaminants such as Cr (VI) in water. The enhancement of the adsorption capacity of biochar and its recyclable use are still challenges. In this study, magnetic biochar derived from corncobs and peanut hulls was synthesized under different pyrolysis temperatures after pretreating the biomass with a low concentration of 0.5 M FeCl 3 solution. The morphology, specific surface area, saturation magnetization and Fourier transform infrared spectroscopy (FT-IR) spectra were characterized for biochar. The magnetic biochar performed well in combining adsorption and separation recycle for the removal of Cr (VI) in water. The Cr (VI) adsorbance of the biochar was increased with the increase in pyrolysis temperature, and the magnetic biochar derived from corncobs showed better performance for both magnetization and removal of Cr (VI) than that from peanut hulls. The Langmuir model was used for the isothermal adsorption and the maximum Cr (VI) adsorption capacity of corncob magnetic biochar pyrolyzed at 650 °C reached 61.97 mg/g. An alkaline solution (0.1 M NaOH) favored the desorption of Cr (VI) from the magnetic biochar, and the removal of Cr (VI) still remained around 77.6% after four cycles of adsorption-desorption. The results showed that corncob derived magnetic biochar is a potentially efficient and recoverable adsorbent for remediation of heavy metals in water.

  4. Effects of natural organic matter and solution chemistry on the deposition and reentrainment of colloids in porous media.

    Science.gov (United States)

    Franchi, Alessandro; O'Melia, Charles R

    2003-03-15

    The role of humic acid in the transport of negatively charged colloids through porous media was examined. Adsorption of humic acid on latex colloids and silica collectors reduced the deposition of suspended particles and enhanced the reentrainment of deposited particles in porous media. These effects are considered to arise from additional electrostatic and steric contributions to the repulsive interaction energy due to the adsorption of negatively charged humic acid on both the suspended particles and the media collectors. At low ionic strength reversible deposition in shallow secondary minima is hypothesized to be the principal attachment mechanism, independent of the presence of humic acid. It is proposed that under these solution conditions, particle deposition and reentrainment are the result of a dynamic process, in which particles are continuously captured and released from secondary minima. At higher ionic strengths, deposition may be regarded as a combination of two mechanisms: capture in the primary well and capture in the secondary minimum. Theoretical calculations of the attachment efficiency were conducted using two existing mathematical models. The first model is based on deposition in the primary well (interaction force boundary layer, IFBL), and the second model is based on the Maxwell kinetic theory and deposition in the secondary minimum (Maxwell model). Simulations conducted with the Maxwell model provide significantly better fits of the experimental results than those conducted with the IFBL model.

  5. Aespoe HRL - Geoscientific evaluation 1997/4. Results from pre-investigation and detailed site characterization. Comparison of predictions and observations. Hydrogeology, groundwater chemistry and transport of solutes

    Energy Technology Data Exchange (ETDEWEB)

    Rhen, I.; Gustafson, Gunnar [VBB Viak AB, Goeteborg (Sweden); Wikberg, P. [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden)

    1997-06-01

    The pre-investigations for the Aespoe Hard Rock Laboratory were started in 1986 and involved extensive field measurements, aimed at characterizing the rock formations with regard to geology, hydrogeology, hydrochemistry and rock mechanics. Prior to the excavation in 1990 predictions were made for the excavation phase concerning: geology, ground water flow and chemistry, transport of solutes and mechanical stability. This report presents a comparison between these predictions and the observations made during the excavation. Also, investigation methods for the 700-2874 m sections of the tunnel are evaluated. 157 refs, 190 figs, 37 tabs.

  6. Experimental determination of contaminant metal mobility as a function of temperature, time and solution chemistry. 1997 annual progress report

    Energy Technology Data Exchange (ETDEWEB)

    Carroll, S.; Bruton, C. [Lawrence Livermore National Lab., CA (US); O' Day, P.; Sahai, N. [Arizona State Univ., Tempe, AZ (US)

    1997-01-01

    'Strontium is significantly more mobile than other hazardous radioactive metals. Its partitioning between aqueous and solid phases is controlled by reactions that occur at the interface between natural waters and minerals. At a groundwater site in Hanford (200-BP-5), the aerial extent of the {sup 90}Sr plume is 100 times larger than the aerial extent of the {sup 137}Cs and the {sup 239}Pu plumes. Similarly, contaminated, perched watertables at INEL have much higher aqueous concentrations of {sup 90}Sr than {sup 137}Cs, presumably because Cs is preferentially sorbed to solids (Duncan 1995). Under high physical flow conditions, such as those in the highly fractured rock at Hanford and INEL, {sup 90}Sr present in plumes may spread off-site and cause contamination of aquifers or other water sources. Geochemical factors that may contribute to the overall mobility of Sr in natural waters are the solubilities of phases such as strontianite (SrCO{sub 3}) and formation of strong complexes with sulfate and nitrate. Although {sup 90}Sr is mobilized in natural waters in these examples, significant concentrations may also be present in solid phases. Sorption experiments using a wide variety of substrates at room temperature have shown that Sr is removed from solution under certain conditions. Additionally, strontianite (SrCO{sub 3}) may precipitate at low Sr concentrations in the pH range of waters in contact with basaltic rocks, which varies between pH 8 and 10. Waters contain variable amounts of carbonate owing to atmospheric interactions; the partial pressure of CO{sub 2} is about 10 x 3.5 atm in air and commonly as high as 10 x 2.5 atm in soils. The objective of this work is to determine the fundamental data needed to predict the behavior of strontium at temperature and time scales appropriate to thermal remediation. The authors approach combines macroscopic sorption/precipitation and desorption/dissolution kinetic experiments, which track changes in solution

  7. Polymer Chemistry

    Science.gov (United States)

    Williams, Martha; Roberson, Luke; Caraccio, Anne

    2010-01-01

    This viewgraph presentation describes new technologies in polymer and material chemistry that benefits NASA programs and missions. The topics include: 1) What are Polymers?; 2) History of Polymer Chemistry; 3) Composites/Materials Development at KSC; 4) Why Wiring; 5) Next Generation Wiring Materials; 6) Wire System Materials and Integration; 7) Self-Healing Wire Repair; 8) Smart Wiring Summary; 9) Fire and Polymers; 10) Aerogel Technology; 11) Aerogel Composites; 12) Aerogels for Oil Remediation; 13) KSC's Solution; 14) Chemochromic Hydrogen Sensors; 15) STS-130 and 131 Operations; 16) HyperPigment; 17) Antimicrobial Materials; 18) Conductive Inks Formulations for Multiple Applications; and 19) Testing and Processing Equipment.

  8. Solid solutions of gadolinium doped zinc oxide nanorods by combined microwave-ultrasonic irradiation assisted crystallization

    Science.gov (United States)

    Kiani, Armin; Dastafkan, Kamran; Obeydavi, Ali; Rahimi, Mohammad

    2017-12-01

    Nanocrystalline solid solutions consisting of un-doped and gadolinium doped zinc oxide nanorods were fabricated by a modified sol-gel process utilizing combined ultrasonic-microwave irradiations. Polyvinylpyrrolidone, diethylene glycol, and triethylenetetramine respectively as capping, structure directing, and complexing agents were used under ultrasound dynamic aging and microwave heating to obtain crystalline nanorods. Crystalline phase monitoring, lattice parameters and variation, morphology and shape, elemental analysis, functional groups, reducibility, and the oxidation state of emerged species were examined by PXRD, FESEM, TEM, EDX, FTIR, micro Raman, H2-TPR, and EPR techniques. Results have verified that irradiation mechanism of gelation and crystallization reduces the reaction time, augments the crystal quality, and formation of hexagonal close pack structure of Wurtzite morphology. Besides, dissolution of gadolinium within host lattice involves lattice deformation, unit cell distortion, and angular position variation. Structure related shape and growth along with compositional purity were observed through microscopic and spectroscopic surveys. Furthermore, TPR and EPR studies elucidated more detailed behavior upon exposure to the exerted irradiations and subsequent air-annealing including the formed oxidation states and electron trapping centers, presence of gadolinium, zinc, and oxygen disarrays and defects, as well as alteration in the host unit cell via gadolinium addition.

  9. Combined Heat and Power: Effective Energy Solutions for a Sustainable Future

    Energy Technology Data Exchange (ETDEWEB)

    Shipley, Anna [SENTECH, Inc., Bethesda, MD (United States); Hampson, Anne [ICF, International, Arlington, VA (United States); Hedman, Bruce [ICF, International, Arlington, VA (United States); Garland, Patti [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Bautista, Paul [SENTECH, Inc., Bethesda, MD (United States)

    2008-12-01

    This report describes in detail the four key areas where CHP has proven its effectiveness and holds promise for the future—as an: environmental solution, significantly reducing CO2 emissions through greater energy efficiency; competitive business solution, increasing efficiency, reducing business costs, and creating green-collar jobs; local energy solution, deployable throughout the United States; and infrastructure modernization solution, relieving grid congestion and improving energy security.

  10. Differences in soil solution chemistry between soils amended with nanosized CuO or Cu reference materials: implications for nanotoxicity tests.

    Science.gov (United States)

    McShane, Heather V A; Sunahara, Geoffrey I; Whalen, Joann K; Hendershot, William H

    2014-07-15

    Soil toxicity tests for metal oxide nanoparticles often include micrometer-sized oxide and metal salt treatments to distinguish between toxicity from nanometer-sized particles, non-nanometer-sized particles, and dissolved ions. Test result will be confounded if each chemical form has different effects on soil solution chemistry. We report on changes in soil solution chemistry over 56 days-the duration of some standard soil toxicity tests-in three soils amended with 500 mg/kg Cu as nanometer-sized CuO (nano), micrometer-sized CuO (micrometer), or Cu(NO3)2 (salt). In the CuO-amended soils, the log Cu2+ activity was initially low (minimum -9.48) and increased with time (maximum -5.20), whereas in the salt-amended soils it was initially high (maximum -4.80) and decreased with time (minimum -6.10). The Cu2+ activity in the nano-amended soils was higher than in the micrometer-amended soils for at least the first 11 days, and lower than in the salt-amended soils for at least 28 d. The pH, and dissolved Ca and Mg concentrations in the CuO-amended soils were similar, but the salt-amended soils had lower pH for at least 14 d, and higher Ca and Mg concentrations throughout the test. Soil pretreatments such as leaching and aging prior to toxicity tests are suggested.

  11. A comparison of amorphous calcium carbonate crystallization in aqueous solutions of MgCl2 and MgSO4: implications for paleo-ocean chemistry

    Science.gov (United States)

    Han, Mei; Zhao, Yanyang; Zhao, Hui; Han, Zuozhen; Yan, Huaxiao; Sun, Bin; Meng, Ruirui; Zhuang, Dingxiang; Li, Dan; Liu, Binwei

    2017-07-01

    Based on the terminology of "aragonite seas" and "calcite seas", whether different Mg sources could affect the mineralogy of carbonate sediments at the same Mg/Ca ratio was explored, which was expected to provide a qualitative assessment of the chemistry of the paleo-ocean. In this work, amorphous calcium carbonate (ACC) was prepared by direct precipitation in anhydrous ethanol and used as a precursor to study crystallization processes in MgSO4 and MgCl2 solutions having different concentrations at 60 °C (reaction times 240 and 2880 min). Based on the morphology of the aragonite crystals, as well as mineral saturation indices and kinetic analysis of geochemical processes, it was found that these crystals formed with a spherulitic texture in 4 steps. First, ACC crystallized into columnar Mg calcite by nearly oriented attachment. Second, the Mg calcite changed from columnar shapes into smooth dumbbell forms. Third, the Mg calcite transformed into rough dumbbell or cauliflower-shaped aragonite forms by local dissolution and precipitation. Finally, the aragonite transformed further into spherulitic radial and irregular aggregate forms. The increase in Ca2+ in the MgSO4 solutions compared with the MgCl2 solutions indicates the fast dissolution and slow precipitation of ACC in the former solutions. The phase transition was more complete in the 0.005 M MgCl2 solution, whereas Mg calcite crystallized from the 0.005 M MgSO4 solution, indicating that Mg calcite could be formed more easily in an MgSO4 solution. Based on these findings, aragonite and Mg calcite relative to ACC could be used to provide a qualitative assessment of the chemistry of the paleo-ocean. Therefore, calcite seas relative to high-Mg calcite could reflect a low concentration MgSO4 paleo-ocean, while aragonite seas could be related to an MgCl2 or high concentration of MgSO4 paleo-ocean.

  12. The nature of aqueous solutions: insights into multiple facets of chemistry and biochemistry from freezing-point depressions.

    Science.gov (United States)

    Zavitsas, Andreas A

    2010-05-25

    Contrary to current widely held beliefs, many concentrated aqueous solutions of electrolytes and nonelectrolytes behave ideally. For both, the same simple equation yields mole fractions of water that are equal to the theoretical activities of water. No empirical activity coefficients or ad hoc parameters are needed. Thermodynamic hydration numbers and the number of particles produced per mole of solute are found by searching freezing-point depression measurements, as if asking the water, "How much available water solvent is left and how many solute particles are there?" The results answer questions currently under debate: Do solutes alter the nature of water outside their immediate surroundings? What is the number of ion pairs formed by various electrolytes and what affects extents of their formation? What are some factors that cause precipitation of proteins, latexes, and so forth from aqueous solutions upon addition of other solutes (Hofmeister series)? Which nonelectrolytes form aggregates in water and what are the implications? Why do different solutes affect viscosity differently? How do ion-selective channels in cell membranes function at the molecular level?

  13. Radiation Chemistry

    Science.gov (United States)

    Wojnárovits, L.

    Ionizing radiation causes chemical changes in the molecules of the interacting medium. The initial molecules change to new molecules, resulting in changes of the physical, chemical, and eventually biological properties of the material. For instance, water decomposes to its elements H2 and O2. In polymers, degradation and crosslinking take place. In biopolymers, e.g., DNS strand breaks and other alterations occur. Such changes are to be avoided in some cases (radiation protection), however, in other cases they are used for technological purposes (radiation processing). This chapter introduces radiation chemistry by discussing the sources of ionizing radiation (radionuclide sources, machine sources), absorption of radiation energy, techniques used in radiation chemistry research, and methods of absorbed energy (absorbed dose) measurements. Radiation chemistry of different classes of inorganic (water and aqueous solutions, inorganic solids, ionic liquids (ILs)) and organic substances (hydrocarbons, halogenated compounds, polymers, and biomolecules) is discussed in concise form together with theoretical and experimental backgrounds. An essential part of the chapter is the introduction of radiation processing technologies in the fields of polymer chemistry, food processing, and sterilization. The application of radiation chemistry to nuclear technology and to protection of environment (flue gas treatment, wastewater treatment) is also discussed.

  14. Solid-state and solution-state coordination chemistry of lanthanide(III) complexes with (pyrazol-1-yl)acetic acid.

    Science.gov (United States)

    Chen, Xiao-Yan; Goff, George S; Scott, Brian L; Janicke, Michael T; Runde, Wolfgang

    2013-03-18

    As a precursor of carboxyl-functionalized task-specific ionic liquids (TSILs) for f-element separations, (pyrazol-1-yl)acetic acid (L) can be deprotonated as a functionalized pyrazolate anion to coordinate with hard metal cations. However, the coordination chemistry of L with f-elements remains unexplored. We reacted L with lanthanides in aqueous solution at pH = 5 and synthesized four lanthanide complexes of general formula [Ln(L)3(H2O)2]·nH2O (1, Ln = La, n = 2; 2, Ln = Ce, n = 2; 3, Ln = Pr, n = 2; 4, Ln = Nd, n = 1). All complexes were characterized by single crystal X-ray diffraction analysis revealing one-dimensional chain formations. Two distinct crystallographic structures are governed by the different coordination modes of carboxylate groups in L: terminal bidentate and bridging tridentate (1-3); terminal bidentate, bridging bidentate, and tridentate coordination in 4. Comparison of the solid state UV-vis-NIR diffuse reflectance spectra with solution state UV-vis-NIR spectra suggests a different species in solution and solid state. The different coordination in solid state and solution was verified by distinctive (13)C NMR signals of the carboxylate groups in the solid state NMR.

  15. Water as Life, Death, and Power: Building an Integrated Interdisciplinary Course Combining Perspectives from Anthropology, Biology, and Chemistry

    Science.gov (United States)

    Willermet, Cathy; Mueller, Anja; Juris, Stephen J.; Drake, Eron; Upadhaya, Samik; Chhetri, Pratik

    2013-01-01

    In response to a request from a campus student organization, faculty from three fields came together to develop and teach an integrated interdisciplinary course on water issues and social activism. This course, "Water as Life, Death, and Power", brought together topics from the fields of anthropology, biology and chemistry to explore…

  16. Identification of Unknown Chloride Salts Using a Combination of Qualitative Analysis and Titration with Silver Nitrate: A General Chemistry Laboratory

    Science.gov (United States)

    Maines, Laina L.; Bruch, Martha D.

    2012-01-01

    General chemistry students often have difficulty writing balanced equations and performing stoichiometry calculations for precipitation reactions, in part because of difficulty understanding the symbolic notation used to represent chemical reactions. We have developed a problem-based experiment to improve student learning of these concepts, and…

  17. Non-unique solution for combined-convection assisting flow over ...

    Indian Academy of Sciences (India)

    boundary layer equation for natural convection constitutes the self-similar solu- tion whose perturbation with respect to the small parameter (ε), which is inversely proportional to the square root of the Richardson number (Gx), provides the non- similar solution. Solutions obtained by the shooting method indicate two sets for.

  18. Hydrated and Solvated Tin(II) Ions in Solution and the Solid State, and a Coordination Chemistry Overview of the d10s2Metal Ions.

    Science.gov (United States)

    Persson, Ingmar; D'Angelo, Paola; Lundberg, Daniel

    2016-12-19

    The coordination chemistry of d 10 s 2 metal ions is strongly affected by an (at least partially) occupied d 10 s 2 metal ion-ligand atom antibonding orbital, which may cause a void in the coordination sphere due to repulsion between the electrons in the antibonding orbital on the metal ion and those on the ligands. The character of the formed d 10 s 2 metal ion-ligand atom bond plays an important role in the electron density in the antibonding orbital and thereby also in the coordination chemistry. The hydrated tin(II) ion, [Sn(H 2 O) 3 ] 2+ , and the trihydroxidostannate ion, [Sn(OH) 3 ] - , have very different mean Sn-O bond lengths (2.21 and 2.08 Å, respectively) and O-Sn-O angles (ca. 78 and 90°, respectively) both in the solid state and in solution. On increasing the covalency of the tin(II)-ligand bonds, the repulsion decreases and higher coordination numbers are obtained, as seen in the dimethylsulfoxide- and N,N-dimethylthioformamide-solvated tin(II) ions, both of which are five-coordinate with square-pyramidal structures. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. A Pollutant Transformation Laboratory Exercise for Environmental Chemistry: The Reduction of Nitrobenzenes by Anaerobic Solutions of Humic Acid

    Science.gov (United States)

    Dunnivant, Frank M.; Reynolds, Mark-Cody

    2007-01-01

    The laboratory experiment, which acts as a capstone, integrated lecture-laboratory exercise involving solution preparation, pH buffers, [E[subscript]H] (reduction potential) buffers, organic reaction mechanisms, reaction kinetics, and instrumental analysis is presented. The students completing the lecture and laboratory exercises could gain a…

  20. The New Color of Chemistry: Green Chemistry

    Directory of Open Access Journals (Sweden)

    Zuhal GERÇEK

    2012-01-01

    Full Text Available Green chemistry which is the new application of chemistry rules provides solutions to problems that mankind is faced with climate changes, sustainable agriculture, energy, toxics, depletion of natural sources e.g. designing new chemicals and processes that production and utilization of hazardous matters. So, it is the indispensible tool for sustainable development. Current and future chemists should consider the human health and ecological issues in their professional life. In order to provide a solution for this requirement, green chemistry rules and under standings should be primarily taken in the university curriculum and at all educational levels.

  1. Combined geometric and algebraic solutions for removal of bSSFP banding artifacts with performance comparisons.

    Science.gov (United States)

    Hoff, Michael N; Andre, Jalal B; Xiang, Qing-San

    2017-02-01

    Balanced steady state free precession (bSSFP) imaging suffers from off-resonance artifacts such as signal modulation and banding. Solutions for removal of bSSFP off-resonance dependence are described and compared, and an optimal solution is proposed. An Algebraic Solution (AS) that complements a previously described Geometric Solution (GS) is derived from four phase-cycled bSSFP datasets. A composite Geometric-Algebraic Solution (GAS) is formed from a noise-variance-weighted average of the AS and GS images. Two simulations test the solutions over a range of parameters, and phantom and in vivo experiments are implemented. Image quality and performance of the GS, AS, and GAS are compared with the complex sum and a numerical parameter estimation algorithm. The parameter estimation algorithm, GS, AS, and GAS remove most banding and signal modulation in bSSFP imaging. The variable performance of the GS and AS on noisy data justifies generation of the GAS, which consistently provides the highest performance. The GAS is a robust technique for bSSFP signal demodulation that balances the regional efficacy of the GS and AS to remove banding, a feat not possible with prevalent techniques. Magn Reson Med 77:644-654, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

  2. Chemistry of soil solutions under different kinds of vegetation in the vicinity of a thermal power station

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez Sanjurjo, M.J.; Alvarez, E.; Vega, V.F.; Garcia Rodeja, E. [Universidad de Santiago de Compostela, Santiago de Compostela (Spain). Dept. de Edafologia y Quimica Agricola

    1998-12-01

    The paper discusses the influence of atmospheric deposition on the chemical characteristics of soil solutions in a small catchment area in NW Spain. The soils, were sampled from seven sites supporting different forms of vegetation (deciduous and pine forest and heath). Soil solutions were extracted, by the column displacement method, from soil samples collected monthly from March 1992 until November 1993. The most common ions in all horizons were Cl{sup -} and Na{sup +} due to marine influence. In the surface horizons (0-10 cm), relatively high concentrations of SO{sub 4}{sup 2-} (150-380 {mu}mol) and Zn (similar to 2 {mu} mol) were obtained, with good correlation between the two ions. These results, along with the prevalence of inorganic forms of Al(50-90% of total Al), were related to the effects of acidic deposition in the catchment area.

  3. Degradation of rhodamine B in aqueous solution by using swirling jet-induced cavitation combined with H2O2.

    Science.gov (United States)

    Wang, Xikui; Wang, Jingang; Guo, Peiquan; Guo, Weilin; Wang, Chen

    2009-09-30

    The degradation of rhodamine B in aqueous solution by using swirling jet-induced cavitation combined with H(2)O(2) was investigated. It was found that there is an obvious synergetic effect between hydrodynamic cavitation and H(2)O(2) for the degradation of rhodamine B. The effects of various operating parameters such as H(2)O(2) dosage, medium pH, solution temperature, fluid pressure and the dye initial concentration on the degradation of rhodamine B have been studied. It was found that the removal of rhodamine B in aqueous solution was increased with increasing the addition of H(2)O(2) and the fluid pressure, and the removal of rhodamine B was decreased with increasing the medium pH and dye initial concentration. It was also found that the degradation of rhodamine B is dependent on the solution temperature. The removal of rhodamine B increased with increase of temperature from 30 to 50 degrees C, but less degradation ratio is observed at 60 degrees C. The degradation kinetics of rhodamine B in aqueous solution using swirling jet-induced cavitation combined with H(2)O(2) under various operational conditions was also investigated. It was found that the degradation of rhodamine B follows a pseudo-first-order kinetics.

  4. On the Way Toward Understanding Solution Chemistry of Lithium Polysulfides for High Energy Li-S Redox Flow Batteries

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Huilin [Joint Center for Energy Storage Research, USA; Pacific Northwest National Laboratory, Richland WA 99352 USA; Wei, Xiaoliang [Joint Center for Energy Storage Research, USA; Pacific Northwest National Laboratory, Richland WA 99352 USA; Henderson, Wesley A. [Pacific Northwest National Laboratory, Richland WA 99352 USA; Shao, Yuyan [Joint Center for Energy Storage Research, USA; Pacific Northwest National Laboratory, Richland WA 99352 USA; Chen, Junzheng [Joint Center for Energy Storage Research, USA; Pacific Northwest National Laboratory, Richland WA 99352 USA; Bhattacharya, Priyanka [Pacific Northwest National Laboratory, Richland WA 99352 USA; Xiao, Jie [Joint Center for Energy Storage Research, USA; Pacific Northwest National Laboratory, Richland WA 99352 USA; Liu, Jun [Joint Center for Energy Storage Research, USA; Pacific Northwest National Laboratory, Richland WA 99352 USA

    2015-04-27

    Lithium sulfur (Li-S) redox flow battery (RFB) is a promising candidate for high energy large-scale energy storage application due to good solubility of long-chain polysulfide species and low cost of sulfur. In this report, recent progress and new concepts for Li-S redox flow batteries are discussed with an emphasis on the fundamental understanding and control of lithium polysulfide chemistry to enable the development of liquid phase Li-S redox flow prototype cells. These differ significantly from conventional static Li-S batteries targeting for vehicle electrification. A high solubility of the different lithium polysulfides generated at different depths of discharge and states of charge is required for a flow battery in order to take full advantage of the multiple electron transitions between elemental sulfur and Li2S. A new DMSO-based electrolyte is proposed for Li-S redox flow batteries, which not only enables the high solubility of lithium polysulfide species, especially for the short-chain species, but also results in excellent cycling with a high Coulombic efficiency. The challenges and opportunities for the Li-S redox flow concept have also been discussed in depth.

  5. ATMOSPHERIC CHEMISTRY FOR ASTROPHYSICISTS: A SELF-CONSISTENT FORMALISM AND ANALYTICAL SOLUTIONS FOR ARBITRARY C/O

    Energy Technology Data Exchange (ETDEWEB)

    Heng, Kevin; Tsai, Shang-Min [University of Bern, Center for Space and Habitability, Sidlerstrasse 5, CH-3012, Bern (Switzerland); Lyons, James R., E-mail: kevin.heng@csh.unibe.ch [Arizona State University, School of Earth and Space Exploration, Bateman Physical Sciences, Tempe, AZ 85287-1404 (United States)

    2016-01-10

    We present a self-consistent formalism for computing and understanding the atmospheric chemistry of exoplanets from the viewpoint of an astrophysicist. Starting from the first law of thermodynamics, we demonstrate that the van’t Hoff equation (which describes the equilibrium constant), Arrhenius equation (which describes the rate coefficients), and procedures associated with the Gibbs free energy (minimization, rescaling) have a common physical and mathematical origin. We address an ambiguity associated with the equilibrium constant, which is used to relate the forward and reverse rate coefficients, and restate its two definitions. By necessity, one of the equilibrium constants must be dimensionless and equate to an exponential function involving the Gibbs free energy, while the other is a ratio of rate coefficients and must therefore possess physical units. We demonstrate that the Arrhenius equation takes on a functional form that is more general than previously stated without recourse to tagging on ad hoc functional forms. Finally, we derive analytical models of chemical systems, in equilibrium, with carbon, hydrogen, and oxygen. We include acetylene and are able to reproduce several key trends, versus temperature and carbon-to-oxygen ratio, published in the literature. The rich variety of behavior that mixing ratios exhibit as a function of the carbon-to-oxygen ratio is merely the outcome of stoichiometric book-keeping and not the direct consequence of temperature or pressure variations.

  6. A hydrochemical modelling framework for combined assessment of spatial and temporal variability in stream chemistry: application to Plynlimon, Wales

    Directory of Open Access Journals (Sweden)

    H.J. Foster

    2001-01-01

    Full Text Available Recent concern about the risk to biota from acidification in upland areas, due to air pollution and land-use change (such as the planting of coniferous forests, has generated a need to model catchment hydro-chemistry to assess environmental risk and define protection strategies. Previous approaches have tended to concentrate on quantifying either spatial variability at a regional scale or temporal variability at a given location. However, to protect biota from ‘acid episodes’, an assessment of both temporal and spatial variability of stream chemistry is required at a catchment scale. In addition, quantification of temporal variability needs to represent both episodic event response and long term variability caused by deposition and/or land-use change. Both spatial and temporal variability in streamwater chemistry are considered in a new modelling methodology based on application to the Plynlimon catchments, central Wales. A two-component End-Member Mixing Analysis (EMMA is used whereby low and high flow chemistry are taken to represent ‘groundwater’ and ‘soil water’ end-members. The conventional EMMA method is extended to incorporate spatial variability in the two end-members across the catchments by quantifying the Acid Neutralisation Capacity (ANC of each in terms of a statistical distribution. These are then input as stochastic variables to a two-component mixing model, thereby accounting for variability of ANC both spatially and temporally. The model is coupled to a long-term acidification model (MAGIC to predict the evolution of the end members and, hence, the response to future scenarios. The results can be plotted as a function of time and space, which enables better assessment of the likely effects of pollution deposition or land-use changes in the future on the stream chemistry than current methods which use catchment average values. The model is also a useful basis for further research into linkage between hydrochemistry

  7. Natural spatial and temporal variations in groundwater chemistry in fractured, sedimentary rocks: scale and implications for solute transport

    Energy Technology Data Exchange (ETDEWEB)

    Hoven, Stephen J. van der [Department of Geography-Geology, Illinois State University, Campus Box 4400, Normal, IL 61761 (United States)]. E-mail: vanderhoven@ilstu.edu; Kip Solomon, D. [Department of Geology and Geophyics, University of Utah, 135 S. 1460 E., Room 719, Salt Lake City, UT 84112 (United States); Moline, Gerilynn R. [10 Victorian Heights, Thackeray Road, London SW8 3TD (United Kingdom)

    2005-05-15

    Natural tracers (major ions, {delta} {sup 18}O, and O{sub 2}) were monitored to evaluate groundwater flow and transport to a depth of 20 m below the surface in fractured sedimentary (primarily shale and limestone) rocks. Large temporal variations in these tracers were noted in the soil zone and the saprolite, and are driven primarily by individual storm events. During nonstorm periods, an upward flow brings water with high TDS, constant {delta} {sup 18}O, and low dissolved O{sub 2} to the water table. During storm events, low TDS, variable {delta} {sup 18}O, and high dissolved O{sub 2} water recharges through the unsaturated zone. These oscillating signals are rapidly transmitted along fracture pathways in the saprolite, with changes occurring on spatial scales of several meters and on a time scale of hours. The variations decreased markedly below the boundary between the saprolite and less weathered bedrock. Variations in the bedrock units occurred on time scales of days and spatial scales of at least 20 m. The oscillations of chemical conditions in the shallow groundwater are hypothesized to have significant implications for solute transport. Solutes and colloids that adsorb onto aquifer solids can be released into solution by decreases in ionic strength and pH. The decreases in ionic strength also cause thermodynamic undersaturation of the groundwater with respect to some mineral species and may result in mineral dissolution. Redox conditions are also changing and may result in mineral dissolution/precipitation. The net result of these chemical variations is episodic transport of a wide range of dissolved solutes or suspended particles, a phenomenon rarely considered in contaminant transport studies.

  8. Impact of an Alkaline Solution on the Chemistry, Mineralogy, and Sorption Properties of a Typic Rhodudult Soil

    Directory of Open Access Journals (Sweden)

    Jaqueline Alves de Almeida Calábria

    2017-11-01

    Full Text Available Abstract The preferred option for disposal of short-lived low and intermediate level radioactive wastes is a near surface disposal facility in which soil is one of the barriers that avoid radionuclide migration outside the controlled area. For construction of that kind of facility, concrete is widely used, and its interaction with water induces its degradation, resulting in a high pH solution. The alkaline solution may affect the near-field environment of radioactive waste repositories, including the soil, promoting mineralogical alterations that result in significant changes in key properties of materials, compromising their performance as safety components. In this study, a sample of a Brazilian Typic Rhodudult soil, previously investigated concerning its performance for Cs sorption, was subjected to interaction with the alkaline solution for 24 h and for 7, 14, and 28 days in order to evaluate the impact on its chemical, mineralogical, and sorption properties. X-ray diffraction (XRD, energy dispersive X-ray spectroscopy (EDX, atomic absorption spectrometry (AAS, scanning electron microscopy (SEM, and electron microprobe analysis were performed before and after each alteration period. Results indicated dissolution of minerals, such as kaolinite and quartz, associated with incorporation of K and Ca from the alkaline solution, likely resulting in the formation of hydrated calcium silicate phases (CSH, which are expected to be worse sorbents for alkaline elements (e.g., Cs than the original minerals. The Kd values for Cs in the altered samples also decreased according to the alteration period, demonstrating that alkaline interaction effectively modifies the soil sorption properties for Cs.

  9. SOLUTIONING

    Directory of Open Access Journals (Sweden)

    Maria de Hoyos Guajardo, Ph.D. Candidate, M.Sc., B.Eng.

    2004-11-01

    Full Text Available The theory that is presented below aims to conceptualise how a group of undergraduate students tackle non-routine mathematical problems during a problem-solving course. The aim of the course is to allow students to experience mathematics as a creative process and to reflect on their own experience. During the course, students are required to produce a written ‘rubric’ of their work, i.e., to document their thoughts as they occur as well as their emotionsduring the process. These ‘rubrics’ were used as the main source of data.Students’ problem-solving processes can be explained as a three-stage process that has been called ‘solutioning’. This process is presented in the six sections below. The first three refer to a common area of concern that can be called‘generating knowledge’. In this way, generating knowledge also includes issues related to ‘key ideas’ and ‘gaining understanding’. The third and the fourth sections refer to ‘generating’ and ‘validating a solution’, respectively. Finally, once solutions are generated and validated, students usually try to improve them further before presenting them as final results. Thus, the last section deals with‘improving a solution’. Although not all students go through all of the stages, it may be said that ‘solutioning’ considers students’ main concerns as they tackle non-routine mathematical problems.

  10. At the crossroad of photochemistry and radiation chemistry: formation of hydroxyl radicals in diluted aqueous solutions exposed to ultraviolet radiation.

    Science.gov (United States)

    Tomanová, Kateřina; Precek, Martin; Múčka, Viliam; Vyšín, Luděk; Juha, Libor; Čuba, Václav

    2017-11-08

    Formation yields of ˙OH radicals were precisely determined in aqueous solutions of coumarin-3-carboxylic acid and ferrous sulfate (i.e., Fricke dosimeter) exposed to 253.7 nm radiation delivered from a continuous source. Quantum yield of ˙OH radicals was determined as ∼0.08, i.e., roughly one out of twelve photons, efficiently absorbed in UV-illuminated solutions, produced one ˙OH radical. Energetically, a water molecule should undergo a correlated action of at least two 4.9 eV photons delivering enough energy for direct H-OH dissociation (5.0-5.4 eV). We suggest a mechanism based on an interaction of two water molecules, both in long-living triplet states. An intermolecular transfer of excitation energy provided a sufficient amount of energy for the dissociation of one water molecule into ˙OH and H˙ radicals. In an aqueous solution of phospholipids, quantum yields of hydroperoxides formed under these irradiation conditions decreased with total effectively absorbed energy (i.e. a dose), similar to the radiation chemical yields obtained during an exposure to ionizing radiation, such as gamma rays from radionuclide sources. Under 253.7 nm irradiation, one ˙OH radical causes a peroxidation of 34 phospholipid molecules. This implicates chain mechanism of the reaction.

  11. Using an innovative combination of quality-by-design and green analytical chemistry approaches for the development of a stability indicating UHPLC method in pharmaceutical products.

    Science.gov (United States)

    Boussès, Christine; Ferey, Ludivine; Vedrines, Elodie; Gaudin, Karen

    2015-11-10

    An innovative combination of green chemistry and quality by design (QbD) approach is presented through the development of an UHPLC method for the analysis of the main degradation products of dextromethorphan hydrobromide. QbD strategy was integrated to the field of green analytical chemistry to improve method understanding while assuring quality and minimizing environmental impacts, and analyst exposure. This analytical method was thoroughly evaluated by applying risk assessment and multivariate analysis tools. After a scouting phase aimed at selecting a suitable stationary phase and an organic solvent in accordance with green chemistry principles, quality risk assessment tools were applied to determine the critical process parameters (CPPs). The effects of the CPPs on critical quality attributes (CQAs), i.e., resolutions, efficiencies, and solvent consumption were further evaluated by means of a screening design. A response surface methodology was then carried out to model CQAs as function of the selected CPPs and the optimal separation conditions were determined through a desirability analysis. Resulting contour plots enabled to establish the design space (DS) (method operable design region) where all CQAs fulfilled the requirements. An experimental validation of the DS proved that quality within the DS was guaranteed; therefore no more robustness study was required before the validation. Finally, this UHPLC method was validated using the concept of total error and was used to analyze a pharmaceutical drug product. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Effect of Hormone Replacement Therapy (HRT and low-dose combined oral pill on skin thickness, lipid profile and blood chemistry of menopausal women

    Directory of Open Access Journals (Sweden)

    Ali Baziad

    2003-12-01

    Full Text Available This study to evaluate the effect of hormone replacement therapy ( HRT and low-dose combinated oral pill on skin thickness , lipid profile and blood chemistry on menopausal woman.This study was carried out in one year randomized prospective study. 36 women were divided into 18 women receiving HRT and the other 18 receiving low-dose oral pill. The result of this study showed an increase in skin thickness (collagen in both groups. But Those received low dose oral pill showed more . The increase of the skin thickness can prevent osteoporosis. The administration of HRT or low-dose oral pill could cause allteration in blood lipip profile and blood chemistry. But The changes were still within in normal limit. The administration of low-dose oral pill can be considered in postmeno-pausal women. (Med J Indones 2003; 12: 224-8Keywords: Hormone replacement therapy, low-dose oral pill, menopausal women, skin thickness, lipid profile, blood chemistry.

  13. Exploiting Locality in Quantum Computation for Quantum Chemistry.

    Science.gov (United States)

    McClean, Jarrod R; Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

    2014-12-18

    Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

  14. K-maps: a vehicle to an optimal solution in combinational logic ...

    African Journals Online (AJOL)

    Application of Karnaugh maps (K-Maps) for the design of combinational logic circuits and sequential logic circuits is a subject that has been widely discussed. However, the use of K-Maps in the design of combinational logic circuits using medium scale integration (MSI) devices has not yet been widely explored.

  15. Degradation of EDTA-Fe solutions using a combined AOP-biological system

    Energy Technology Data Exchange (ETDEWEB)

    Gomez, C.; Freer, J.; Lizama, C.; Mansilla, H.D. [Lab. de Recursos Renovables, Facultad de Ciencias Quimicas, Univ. de Concepcion, Concepcion (Chile); Rodriguez, J. [Lab. de Recursos Renovables, Facultad de Ciencias Forestales, Univ. de Concepcion, Concepcion (Chile)

    2003-07-01

    Degradation of 2.5 x 10{sup -3} M EDTA-Fe solutions was performed in a coupled photocatalytic-biological reactor. The system consists of a photochemical annular reactor filled with TiO{sub 2} immobilized on glass Raschig rings coupled with an activated sludge continuous reactor. Around 50% of EDTA degradation were reached after 150 min irradiation. Simultaneously a four-time increase in the biodegradability, measured as BOD{sub 5}/COD ratio, was observed. The activated sludge is not capable to degrade the complex EDTA-Fe but remove partially the COD and efficiently the BOD{sub 5} of the photochemical treated solution. (orig.)

  16. Oxidizing dissolution of spent MOX47 fuel subjected to water radiolysis: Solution chemistry and surface characterization by Raman spectroscopy

    Science.gov (United States)

    Jégou, C.; Caraballo, R.; De Bonfils, J.; Broudic, V.; Peuget, S.; Vercouter, T.; Roudil, D.

    2010-04-01

    The mechanisms of oxidizing dissolution of spent MOX fuel (MIMAS TU2®) subjected to water radiolysis were investigated experimentally by leaching spent MOX47 fuel samples in pure water at 25 °C under different oxidizing conditions (with and without external gamma irradiation); the leached surfaces were characterized by Raman spectroscopy. The highly oxidizing conditions resulting from external gamma irradiation significantly increased the concentration of plutonium (Pu(V)) and uranium (U(VI)) compared with a benchmark experiment (without external irradiation). The oxidation behavior of the plutonium-enriched aggregates differed significantly from that of the UO 2 matrix after several months of leaching in water under gamma irradiation. The plutonium in the aggregates appears to limit fuel oxidation. The only secondary phases formed and identified to date by Raman spectroscopy are uranium peroxides that generally precipitate on the surface of the UO 2 grains. Concerning the behavior of plutonium, solution analysis results appear to be compatible with a conventional explanation based on an equilibrium with a Pu(OH) 4(am) phase. The fission product release - considered as a general indicator of matrix alteration - from MOX47 fuel also increases under external gamma irradiation and a change in the leaching mode is observed. Diffusive leaching was clearly identified, coinciding with the rapid onset of steady-state actinide concentrations in the bulk solution.

  17. Oxidizing dissolution of spent MOX47 fuel subjected to water radiolysis: Solution chemistry and surface characterization by Raman spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Jegou, C., E-mail: christophe.jegou@cea.f [Commissariat a l' Energie Atomique (CEA), Marcoule Reasearch Center, B.P. 17171, F-30207 Bagnols-sur-Ceze Cedex (France); Caraballo, R.; De Bonfils, J.; Broudic, V.; Peuget, S. [Commissariat a l' Energie Atomique (CEA), Marcoule Reasearch Center, B.P. 17171, F-30207 Bagnols-sur-Ceze Cedex (France); Vercouter, T. [Commissariat a l' Energie Atomique (CEA), Saclay Reasearch Center, B.P. 11, F-91191 Gif-sur-Yvette Cedex (France); Roudil, D. [Commissariat a l' Energie Atomique (CEA), Marcoule Reasearch Center, B.P. 17171, F-30207 Bagnols-sur-Ceze Cedex (France)

    2010-04-01

    The mechanisms of oxidizing dissolution of spent MOX fuel (MIMAS TU2 (registered) ) subjected to water radiolysis were investigated experimentally by leaching spent MOX47 fuel samples in pure water at 25 deg. C under different oxidizing conditions (with and without external gamma irradiation); the leached surfaces were characterized by Raman spectroscopy. The highly oxidizing conditions resulting from external gamma irradiation significantly increased the concentration of plutonium (Pu(V)) and uranium (U(VI)) compared with a benchmark experiment (without external irradiation). The oxidation behavior of the plutonium-enriched aggregates differed significantly from that of the UO{sub 2} matrix after several months of leaching in water under gamma irradiation. The plutonium in the aggregates appears to limit fuel oxidation. The only secondary phases formed and identified to date by Raman spectroscopy are uranium peroxides that generally precipitate on the surface of the UO{sub 2} grains. Concerning the behavior of plutonium, solution analysis results appear to be compatible with a conventional explanation based on an equilibrium with a Pu(OH){sub 4(am)} phase. The fission product release - considered as a general indicator of matrix alteration - from MOX47 fuel also increases under external gamma irradiation and a change in the leaching mode is observed. Diffusive leaching was clearly identified, coinciding with the rapid onset of steady-state actinide concentrations in the bulk solution.

  18. Source and fate of inorganic solutes in the Gibbon River, Yellowstone National Park, Wyoming, USA. II. Trace element chemistry

    Science.gov (United States)

    McCleskey, R. Blaine; Nordstrom, D. Kirk; Susong, David D.; Ball, James W.; Taylor, Howard E.

    2010-01-01

    The Gibbon River in Yellowstone National Park receives inflows from several geothermal areas, and consequently the concentrations of many trace elements are elevated compared to rivers in non-geothermal watersheds. Water samples and discharge measurements were obtained from the Gibbon River and its major tributaries near Norris Geyser Basin under the low-flow conditions of September 2006 allowing for the identification of solute sources and their downstream fate. Norris Geyser Basin, and in particular Tantalus Creek, is the largest source of many trace elements (Al, As, B, Ba, Br, Cs, Hg, Li, Sb, Tl, W, and REEs) to the Gibbon River. The Chocolate Pots area is a major source of Fe and Mn, and the lower Gibbon River near Terrace Spring is the major source of Be and Mo. Some of the elevated trace elements are aquatic health concerns (As, Sb, and Hg) and knowing their fate is important. Most solutes in the Gibbon River, including As and Sb, behave conservatively or are minimally attenuated over 29 km of fluvial transport. Some small attenuation of Al, Fe, Hg, and REEs occurs but primarily there is a transformation from the dissolved state to suspended particles, with most of these elements still being transported to the Madison River. Dissolved Hg and REEs loads decrease where the particulate Fe increases, suggesting sorption onto suspended particulate material. Attenuation from the water column is substantial for Mn, with little formation of Mn as suspended particulates.

  19. The impact of new cathode materials relative to baseline performance of microbial fuel cells all with the same architecture and solution chemistry

    KAUST Repository

    Yang, Wulin

    2017-04-21

    Differences in microbial fuel cell (MFC) architectures, materials, and solution chemistries, have previously hindered direct comparisons of improvements in power production due to new cathode materials. However, one common reactor design has now been used in many different laboratories around the world under similar operating conditions based on using: a graphite fiber brush anode, a platinum cathode catalyst, a single-chamber cube-shaped (4-cm) MFC with a 3-cm diameter anolyte chamber, 50 mM phosphate buffer, and an acetate fuel. Analysis of several publications over 10 years from a single laboratory showed that even under such identical operational conditions, maximum power densities varied by 15%, with an average of 1.36 ± 0.20 W m–2 (n=24), normalized to cathode projected area (34 W m–3 liquid volume). In other laboratories, maximum power was significantly less, with an average of 1.03 ± 0.46 W m–2 (n=11), despite identical conditions. One likely reason for the differences in power is cathode age. Power production with Pt catalyst cathodes significantly declined after one month of operation or more to 0.87 ± 0.31 W m–2 (n=18) based on studies where cathode aging was examined, while in many studies the age of the cathode was not reported. Using these studies as a performance baseline, we review the claims of improvements in power generation due to new anode or cathode materials, or changes in solution conductivities and substrates.

  20. Tautomeric transformations of piroxicam in solution: a combined experimental and theoretical study

    DEFF Research Database (Denmark)

    Ivanova, D; Deneva, V; Nedeltcheva, D

    2015-01-01

    Piroxicam tautomerism was studied in solution by using UV-Vis spectroscopy, NMR measurements and advanced chemometrics. It has been found that in ethanol and DMSO the enol-amide tautomer is present mainly as a sandwich type dimer. The addition of water leads to distortion of the aggregate...

  1. [Effect of combination pretreatment of polyethylene glycol solution and magnesium hydroxide for colonoscopy].

    Science.gov (United States)

    Shin, Eun Kyung; Park, Seun Ja; Kim, Kyu Jong; Moon, Won; Park, Moo In; Lim, Dong Han; Park, Eun Ho; Lee, Jee Suk

    2010-04-01

    This study was designed to compare the efficacy and patient tolerance between standard bowel preparation using 4 liters of polyethylene glycol (PEG) solution and 4 liters of PEG preceded by the osmotic laxative, magnesium hydroxide in constipation and non-constipation group. 173 outpatient colonoscopy, except for three patients who were not taking magnesium, were divided into constipation and non-constipation group. Then, the patients were randomly assigned to receive 4-liter of PEG solution or 4-liter of PEG plus magnesium hydroxide. The quality of bowel preparation was assessed using Ottawa scale, and satisfaction score was assessed using questionnaires. Solid stool, cecal intubation time, compliance, and side effects were assessed. Non-constipation group showed no significant differences between two groups. In constipation group, 4-liter PEG solution plus magnesium hydroxide induced the more effective colonic preparation (Ottawa scale 2.47+/-0.99 vs. 5.92+/-2.39, pmagnesium hydroxide and 4 liters of PEG solution might reduce solid stool in constipation group, but could not improve preparation quality.

  2. A Designer Fluid for Aluminum Phase Change Devices, Vol. 1 of 3: General Inorganic Aqueous Solution (IAS) Chemistry

    Science.gov (United States)

    2016-11-17

    shear forces may inhibit the return of liquid to the evaporator, which may make the vapor-liquid interface be unstable or lead to the flooding limit... flooding . The combined effect of this vaporization and condensation results in a meniscus radius of curvature that varies along the axial length of the...Conductance,” J. App. Phys., Vol. 35, p. 1990. [6] Korn, F., 2008, “Heat Pipes and Its Applications,” MVK160 Heat and Mass Transport, Lund, Sweden

  3. An analytical solution for two-dimensional vacuum preloading combined with electro-osmosis consolidation using EKG electrodes.

    Science.gov (United States)

    Shen, Yang; Qiu, Chenchen; Li, Yande; Shi, Wen; Rui, Xiaoxi

    2017-01-01

    China is a country with vast territory, but economic development and population growth have reduced the usable land resources in recent years. Therefore, reclamation by pumping and filling is carried out in eastern coastal regions of China in order to meet the needs of urbanization. However, large areas of reclaimed land need rapid drainage consolidation treatment. Based on past researches on how to improve the treatment efficiency of soft clay using vacuum preloading combined with electro-osmosis, a two-dimensional drainage plane model was proposed according to the Terzaghi and Esrig consolidation theory. However, the analytical solution using two-dimensional plane model was never involved. Current analytical solutions can't have a thorough theoretical analysis of practical engineering and give relevant guidance. Considering the smearing effect and the rectangle arrangement pattern, an analytical solution is derived to describe the behavior of pore-water and the consolidation process by using EKG (electro-kinetic geo synthetics) materials. The functions of EKG materials include drainage, electric conduction and corrosion resistance. Comparison with test results is carried out to verify the analytical solution. It is found that the measured value is larger than the applied vacuum degree because of the stacking effect of the vacuum preloading and electro-osmosis. The trends of the mean measured value and the mean analytical value processes are comparable. Therefore, the consolidation model can accurately assess the change in pore-water pressure and the consolidation process during vacuum preloading combined with electro-osmosis.

  4. An analytical solution for two-dimensional vacuum preloading combined with electro-osmosis consolidation using EKG electrodes.

    Directory of Open Access Journals (Sweden)

    Yang Shen

    Full Text Available China is a country with vast territory, but economic development and population growth have reduced the usable land resources in recent years. Therefore, reclamation by pumping and filling is carried out in eastern coastal regions of China in order to meet the needs of urbanization. However, large areas of reclaimed land need rapid drainage consolidation treatment. Based on past researches on how to improve the treatment efficiency of soft clay using vacuum preloading combined with electro-osmosis, a two-dimensional drainage plane model was proposed according to the Terzaghi and Esrig consolidation theory. However, the analytical solution using two-dimensional plane model was never involved. Current analytical solutions can't have a thorough theoretical analysis of practical engineering and give relevant guidance. Considering the smearing effect and the rectangle arrangement pattern, an analytical solution is derived to describe the behavior of pore-water and the consolidation process by using EKG (electro-kinetic geo synthetics materials. The functions of EKG materials include drainage, electric conduction and corrosion resistance. Comparison with test results is carried out to verify the analytical solution. It is found that the measured value is larger than the applied vacuum degree because of the stacking effect of the vacuum preloading and electro-osmosis. The trends of the mean measured value and the mean analytical value processes are comparable. Therefore, the consolidation model can accurately assess the change in pore-water pressure and the consolidation process during vacuum preloading combined with electro-osmosis.

  5. An analytical solution for two-dimensional vacuum preloading combined with electro-osmosis consolidation using EKG electrodes

    Science.gov (United States)

    Qiu, Chenchen; Li, Yande

    2017-01-01

    China is a country with vast territory, but economic development and population growth have reduced the usable land resources in recent years. Therefore, reclamation by pumping and filling is carried out in eastern coastal regions of China in order to meet the needs of urbanization. However, large areas of reclaimed land need rapid drainage consolidation treatment. Based on past researches on how to improve the treatment efficiency of soft clay using vacuum preloading combined with electro-osmosis, a two-dimensional drainage plane model was proposed according to the Terzaghi and Esrig consolidation theory. However, the analytical solution using two-dimensional plane model was never involved. Current analytical solutions can’t have a thorough theoretical analysis of practical engineering and give relevant guidance. Considering the smearing effect and the rectangle arrangement pattern, an analytical solution is derived to describe the behavior of pore-water and the consolidation process by using EKG (electro-kinetic geo synthetics) materials. The functions of EKG materials include drainage, electric conduction and corrosion resistance. Comparison with test results is carried out to verify the analytical solution. It is found that the measured value is larger than the applied vacuum degree because of the stacking effect of the vacuum preloading and electro-osmosis. The trends of the mean measured value and the mean analytical value processes are comparable. Therefore, the consolidation model can accurately assess the change in pore-water pressure and the consolidation process during vacuum preloading combined with electro-osmosis. PMID:28771496

  6. Combined function specification-regularization procedure for solution of inverse heat conduction problem

    Science.gov (United States)

    Beck, J. V.; Murio, D. A.

    1984-01-01

    The inverse heat conduction problem involves the calculation of surface heat flux and/or temperature histories from transient, measured temperatures inside solids. This paper proposes and investigates a new combined procedure that is based on two different methods. One of these methods is the sequential function specification method which was originally proposed by Beck. The other method is the regularization method which has been used by Tikhonov and others. The combined method uses the sequential feature of the function specification method and the special function that is minimized in the regularization method. A test case is investigated of a semi-infinite body exposed to a heat flux that is initially zero, has a step increase and then drops to zero. A wide range of parameters is investigated. The combined procedure is much more computationally efficient than the usual regularization procedure when all the flux components are found simultaneously and yet the calculated values found by combined method are little different.

  7. System of organizational and economic solutions of combined power supply of engineering companies

    OpenAIRE

    Oleksandr Morozov; Oleksandr Red'ko

    2015-01-01

    In the article, the authors presented the results of studies on the improvement and development of theoretical and methodological principles and provided practical recommendations for selecting cost-effective options for the combined supply of electricity to the machine-building enterprise. The scientific approaches to the theoretical foundations and scientific and methodological providing of functioning of the organizational and economic mechanism of combined power supply of engineering ente...

  8. Optimal Solutions for Load Sharing between Units of a Combined Heat and Power Plant

    Directory of Open Access Journals (Sweden)

    Shchinnikov P. A.

    2017-12-01

    Full Text Available The article presents the optimization method of load division between combined heat and power plant units. The method used the power unit division into functioning parts and the differential-exergy method. This method allowed presenting the unit as a structural diagram where exergetic subsystems are fuel supply, steam generator, turbine, generator and electrical equipment, water supply and regeneration, heat supply to the consumer. The differential-exergy method was based on a combination of exergy analysis and optimization method of economic efficiency criteria using uncertain Lagrange multipliers. The use of the exergy function of goal allowed avoiding the problem of division of fuel costs for each type of product that was important at optimization. The optimization criterion, its parameters and limitations were developed as well. These parameters can extend traditional technical and economic analysis of the combined heat and power plants operating mode, as they take into account thermodynamically rigorous division of fuel costs between heat and electric power at their complex production on the combined heat and power plants. The use of the differential-exergy method in optimizing the load distribution of the power units of the combined heat and power plants makes possible obtaining of fuel savings of 1.5 to 3%. It has been shown that if the parameters of power units deteriorate, the application of the method makes it possible to have the best performance of the power plant when it is compared with functioning of combined heat and power units at proportional loading.

  9. Structural analysis of flexible proteins in solution by SmallAngle X-ray Scattering combined with crystallography

    Energy Technology Data Exchange (ETDEWEB)

    Tsutakawa, Susan E.; Hura, Greg L.; Frankel, Ken A.; Cooper,Priscilla K.; Tainer, John A.

    2006-05-25

    In the last few years, SAXS of biological materials has been rapidly evolving and promises to move structural analysis to a new level. Recent innovations in SAXS data analysis allow ab initio shape predictions of proteins in solution. Furthermore, experimental scattering data can be compared to calculated scattering curves from the growing data base of solved structures and also identify aggregation and unfolded proteins. Combining SAXS results with atomic resolution structures enables detailed characterizations in solution of mass, radius, conformations, assembly, and shape changes associated with protein folding and functions. SAXS can efficiently reveal the spatial organization of protein domains, including domains missing from or disordered in known crystal structures, and establish cofactor or substrate-induced conformational changes. For flexible domains or unstructured regions that are not amenable for study by many other structural techniques, SAXS provides a unique technology. Here, we present SAXS shape predictions for PCNA that accurately predict a trimeric ring assembly and for a full-length DNA repair glycosylase with a large unstructured region. These new results in combination with illustrative published data show how SAXS combined with high resolution crystal structures efficiently establishes architectures, assemblies, conformations, and unstructured regions for proteins and protein complexes in solution.

  10. Chemistry in Microfluidic Channels

    Science.gov (United States)

    Chia, Matthew C.; Sweeney, Christina M.; Odom, Teri W.

    2011-01-01

    General chemistry introduces principles such as acid-base chemistry, mixing, and precipitation that are usually demonstrated in bulk solutions. In this laboratory experiment, we describe how chemical reactions can be performed in a microfluidic channel to show advanced concepts such as laminar fluid flow and controlled precipitation. Three sets of…

  11. Chemistry of americium

    Energy Technology Data Exchange (ETDEWEB)

    Schulz, W.W.

    1976-01-01

    Essential features of the descriptive chemistry of americium are reviewed. Chapter titles are: discovery, atomic and nuclear properties, collateral reading, production and uses, chemistry in aqueous solution, metal, alloys, and compounds, and, recovery, separation, purification. Author and subject indexes are included. (JCB)

  12. Comparison of Facts and DPD-Steadifac Procedures for Free and Combined Chlorine in Aqueous Solution.

    Science.gov (United States)

    1980-01-01

    The iodometric titration procedure as presented in Standard Methods’ was used to estimate the free available chlorine concentrations in the stock...color comparator or a spectro- L.hutonieter ( max= 530 nrn) and record the reading as concentration or absorbance, respectively. Iodometric Analysis...chlorine solutions used for sample preparation. Amperometric Analysis. Amperometric titration was used as the refer- ence method for lovw concentrations

  13. Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model.

    Science.gov (United States)

    Caricato, Marco; Lipparini, Filippo; Scalmani, Giovanni; Cappelli, Chiara; Barone, Vincenzo

    2013-07-09

    The accurate calculation of electronic transition energies and properties of isolated chromophores is not sufficient to provide a realistic simulation of their excited states in solution. In fact, the solvent influences the solute geometry, electronic structure, and response to external fields. Therefore, a proper description of the solvent effect is fundamental. This can be achieved by combining polarizable explicit and implicit representations of the solvent. The former provides a realistic description of solvent molecules around the solute, while the latter introduces the electrostatic effect of the bulk solution and reduces the need of too large a number of explicit solvent molecules. This strategy is particularly appealing when an accurate method such as equation of motion coupled cluster singles and doubles (EOM-CCSD) is employed for the treatment of the chromophore. In this contribution, we present the coupling of EOM-CCSD with a fluctuating charges (FQ) model and polarizable continuum model (PCM) of solvation for vertical excitations in a state-specific framework. The theory, implementation, and prototypical applications of the method are presented. Numerical tests on small solute-water clusters show very good agreement between full EOM-CCSD and EOM-CCSD-FQ calculations, with and without PCM, with differences ≤ 0.1 eV. Additionally, approximated schemes that further reduce the computational cost of the method are introduced and showed to perform well compared to the full method (errors ≤ 0.1 eV).

  14. Spectroscopic and structural studies on lactose species in aqueous solution combining the HATR and Raman spectra with SCRF calculations.

    Science.gov (United States)

    Márquez, María Jimena; Brizuela, Alicia Beatriz; Davies, Lilian; Brandán, Silvia Antonia

    2015-04-30

    In this work, the α and β isomers, the α-lactose monohydrate and dihydrate and the dimeric species of lactose were studied from the spectroscopic point of view in gas and aqueous solution phases combining the infrared, Horizontal Attenuated Total Reflectance (HATR) and Raman spectra with the density functional theory (DFT) calculations. Aqueous saturated solutions of α-lactose monohydrate and solutions at different molar concentrations of α-lactose monohydrate in water were completely characterized by infrared, HATR and Raman spectroscopies. For all the species in solution, the solvent effects were studied using the solvation polarizable continuum (PCM) and solvation (SM) models and, then, their corresponding solvation energies were predicted. The vibrational spectra of those species in aqueous solution were completely assigned by employing the Scaled Quantum Mechanics Force Field (SQMFF) methodology and the self-consistent reaction field (SCRF) calculations. The stabilities of all those species were studied by using the natural bond orbital (NBO), and atoms in molecules (AIM) calculations. Copyright © 2015 Elsevier Ltd. All rights reserved.

  15. Analytical solutions for tomato peeling with combined heat flux and convective boundary conditions

    Science.gov (United States)

    Cuccurullo, G.; Giordano, L.; Metallo, A.

    2017-11-01

    Peeling of tomatoes by radiative heating is a valid alternative to steam or lye, which are expensive and pollutant methods. Suitable energy densities are required in order to realize short time operations, thus involving only a thin layer under the tomato surface. This paper aims to predict the temperature field in rotating tomatoes exposed to the source irradiation. Therefore, a 1D unsteady analytical model is presented, which involves a semi-infinite slab subjected to time dependent heating while convective heat transfer takes place on the exposed surface. In order to account for the tomato rotation, the heat source is described as the positive half-wave of a sinusoidal function. The problem being linear, the solution is derived following the Laplace Transform Method. In addition, an easy-to-handle solution for the problem at hand is presented, which assumes a differentiable function for approximating the source while neglecting convective cooling, the latter contribution turning out to be negligible for the context at hand. A satisfying agreement between the two analytical solutions is found, therefore, an easy procedure for a proper design of the dry heating system can be set up avoiding the use of numerical simulations.

  16. A coordination chemistry study of hydrated and solvated cationic vanadium ions in oxidation states +III, +IV, and +V in solution and solid state.

    Science.gov (United States)

    Krakowiak, Joanna; Lundberg, Daniel; Persson, Ingmar

    2012-09-17

    The coordination chemistry of hydrated and solvated vanadium(III), oxovanadium(IV), and dioxovanadium(V) ions in the oxygen-donor solvents water, dimethyl sulfoxide (DMSO), and N,N'-dimethylpropyleneurea (DMPU) has been studied in solution by extended X-ray absorption fine structure (EXAFS) and large-angle X-ray scattering (LAXS) and in the solid state by single-crystal X-ray diffraction and EXAFS. The hydrated vanadium(III) ion has a regular octahedral configuration with a mean V-O bond distance of 1.99 Å. In the hydrated and DMSO-solvated oxovanadium(IV) ions, vanadium binds strongly to an oxo group at ca. 1.6 Å. The solvent molecule trans to the oxo group is very weakly bound, at ca. 2.2 Å, while the remaining four solvent molecules, with a mean V-O bond distance of 2.0 Å, form a plane slightly below the vanadium atom; the mean O═V-O(perp) bond angle is ca. 98°. In the DMPU-solvated oxovanadium(IV) ion, the space-demanding properties of the DMPU molecule leave no solvent molecule in the trans position to the oxo group, which reduces the coordination number to 5. The O═V-O bond angle is consequently much larger, 107°, and the mean V═O and V-O bond distances decrease to 1.58 and 1.97 Å, respectively. The hydrated and DMSO-solvated dioxovanadium(V) ions display a very distorted octahedral configuration with the oxo groups in the cis position with a mean V═O bond distance of 1.6 Å and a O═V═O bond angle of ca. 105°. The solvent molecules trans to the oxo groups are weakly bound, at ca. 2.2 Å, while the remaining two have bond distances of 2.02 Å. The experimental studies of the coordination chemistry of hydrated and solvated vanadium(III,IV,V) ions are complemented by summarizing previously reported crystal structures to yield a comprehensive description of the coordination chemistry of vanadium with oxygen-donor ligands.

  17. Effect of solution chemistry, aggregate size and temperature on the attachment of TiO2 nanoparticles onto quartz sand

    Science.gov (United States)

    Papaioannou, Alexandros K.; Chrysikopoulos, Constantinos V.

    2017-04-01

    In this study, the influence of pH, ionic strength (IS), and temperature on titanium oxide nanopar-ticles (TiO2 NPs) attachment onto quartz sand was investigated. Batch experiments were con-ducted at three controlled temperatures (8, 13, and 25 °C) in solutions with different pH values (pH 4, 7, and 10), and ionic strengths (IS = 2, 6, and 20 mM), under static and dynamic condi-tions. For each experiment, 21 glass tubes were employed, which were divided into three groups. The first group consisted of the "reactor tubes," which contained a TiO2 NP suspension and 14 g of quartz sand, the second group consisted of the "blank tubes," which contained a buffer solution and 14 g of quartz sand, while the third group consisted of the "control tubes," which contained a TiO2 suspension without sand. The dynamic batch experiments were per-formed with the tubes attached to a rotator. Control tubes were used to monitor TiO2 aggrega-tion and sedimentation. The surface properties of TiO2 nanoparticles and quartz sand were evaluated by electrophoretic mobility measurements. Derjaguin-Landau-Verwey-Overbeek (DLVO) potential energy profiles were constructed for the experimental conditions, using meas-ured zeta potentials. The experimental results showed that the stability of TiO2 NPs is quite var-iable in time, because TiO2 NPs tended to aggregate rapidly under the experimental conditions. Both temperature and pH play a significant role in the attachment of TiO2 NPs onto quartz sand. Moreover, the attachment of TiO2 particles onto quartz sand decreased significantly under dy-namic conditions at high IS. Under static conditions substantial sedimentation of aggregated TiO2 NPs occurred, while under dynamics conditions the attachment of TiO2 particles onto quartz sand was reversible. Therefore, the attachment of TiO2 NPs onto quartz sand is con-trolled by the size of the aggregates formed.

  18. Complex Roles of Solution Chemistry on Graphene Oxide Coagulation onto Titanium Dioxide: Batch Experiments, Spectroscopy Analysis and Theoretical Calculation.

    Science.gov (United States)

    Yu, Shujun; Wang, Xiangxue; Zhang, Rui; Yang, Tongtong; Ai, Yuejie; Wen, Tao; Huang, Wei; Hayat, Tasawar; Alsaedi, Ahmed; Wang, Xiangke

    2017-01-03

    Although graphene oxide (GO) has been used in multidisciplinary areas due to its excellent physicochemical properties, its environmental behavior and fate are still largely unclear. In this study, batch experiments, spectroscopy analysis and theoretical calculations were addressed to promote a more comprehensive understanding toward the coagulation behavior of GO onto TiO2 under various environmental conditions (pH, co-existing ions, temperature, etc.). The results indicated that neutral pH was beneficial to the removal of GO due to the electrostatic interaction. The presence of cations accelerated GO coagulation significantly owing to the influence of electrical double layer compression. On the contrary, the presence of anions improved the stability of GO primarily because of electrostatic repulsion and steric hindrance. Results of XRD, FTIR and XPS analysis indicated that the coagulation of GO on TiO2 was mainly dominated by electrostatic interactions and hydrogen bonds, which were further evidenced by DFT calculations. The high binding energy further indicated the stability of GO + TiO2 system, suggesting that TiO2 can be used as an effective coagulant for the efficient elimination and coagulation of GO from aqueous solutions. These findings might likely lead to a better understanding of the migration and transformation of carbon nanomaterials in the natural environment.

  19. Removal of dicyclohexyl acetic acid from aqueous solution using ultrasound, ozone and their combination.

    Science.gov (United States)

    Kumar, Pardeep; Headley, John; Peru, Kerry; Bailey, Jon; Dalai, Ajay

    2014-01-01

    Naphthenic acids are a complex mixture of organic components, some of which include saturated alkyl-substituted cycloaliphatic carboxylic acids and acyclic aliphatic acids. They are naturally found in hydrocarbon deposits like oil sand, petroleum, bitumen and crude oil. In this study, the oxidation of a relatively high molecular weight naphthenic acid (Dicyclohexyl acetic acid) was investigated using ozonation, ultrasonication and hydrogen peroxide alone and their combinations. Effects on oxidation of dicyclohexyl acetic acid (DAA) were measured for different concentrations of ozone ranging between 0.7 to 3.3 mg L(-1) and pH in the range 6 to 10. Ultrasonication and hydrogen peroxide alone were not effective to oxidize dicyclohexyl acetic acid, but combining ultrasonication with H2O2 had a significant effect on oxidation of dicyclohexyl acetic acid with maximum removal reaching to 84 ± 2.2% with 81 ± 2.1% reduction in chemical oxygen demand (COD). Synergistic effects were observed for combining ultrasonication with ozonation and resulted in 100% DAA removal with 98 ± 0.8% reduction in COD within 15 min at 3.3 mg L(-1) ozone concentration and 130 Watts ultrasonication power. The reaction conditions obtained for the maximum oxidation of DAA and COD removal were used for the degradation of naphthenic acids mixture extracted from oil sands process water (OSPW). The percentage oxidation of NAs mixture extracted from OSPW was 89.3 ± 1.1% in ozonation and combined ozonation and ultrasonication, but COD removal observed was 65 ± 1.2% and 78 ± 1.4% for ozonation and combined ozonation and ultrasonication treatments, respectively.

  20. Combining Empirical Relationships with Data Based Mechanistic Modeling to Inform Solute Tracer Investigations across Stream Orders

    Science.gov (United States)

    Herrington, C.; Gonzalez-Pinzon, R.; Covino, T. P.; Mortensen, J.

    2015-12-01

    Solute transport studies in streams and rivers often begin with the introduction of conservative and reactive tracers into the water column. Information on the transport of these substances is then captured within tracer breakthrough curves (BTCs) and used to estimate, for instance, travel times and dissolved nutrient and carbon dynamics. Traditionally, these investigations have been limited to systems with small discharges (times, times to peak concentrations of the solute and mean travel times. Current techniques to acquire these channel characteristics through preliminary tracer injections become cost prohibitive at higher stream orders and the use of semi-continuous water quality sensors for collecting real-time information may be affected from erroneous readings that are masked by high turbidity (e.g., nitrate signals with SUNA instruments or fluorescence measures) and/or high total dissolved solids (e.g., making prohibitively expensive the use of salt tracers such as NaCl) in larger systems. Additionally, a successful time-of-travel study is valuable for only a single discharge and river stage. We have developed a method to predict tracer BTCs to inform sampling frequencies at small and large stream orders using empirical relationships developed from multiple tracer injections spanning several orders of magnitude in discharge and reach length. This method was successfully tested in 1st to 8th order systems along the Middle Rio Grande River Basin in New Mexico, USA.

  1. The New Color of Chemistry: Green Chemistry

    OpenAIRE

    Zuhal GERÇEK

    2012-01-01

    Green chemistry which is the new application of chemistry rules provides solutions to problems that mankind is faced with climate changes, sustainable agriculture, energy, toxics, depletion of natural sources e.g. designing new chemicals and processes that production and utilization of hazardous matters. So, it is the indispensible tool for sustainable development. Current and future chemists should consider the human health and ecological issues in their professional life. In order to provid...

  2. Efficacy and Safety of Minoxidil 2% Solution in Combination With a Botanical Hair Solution in Women With Female Pattern Hair Loss/Androgenic Alopecia.

    Science.gov (United States)

    McMichael, Amy; Pham, Hanh; von Grote, Erika; Meckfessel, Matthew H

    2016-04-01

    Female pattern hair loss (FPHL), also known as female androgenic alopecia, affects over 21 million women in the United States with devastating effects on self-esteem and psychosocial functioning. Topical minoxidil 2% and 5% formulations are the only US Food and Drug Administration-approved treatments for FPHL. The length of time it typically takes to observe the benefits is a challenge for many patients, and may affect adherence to treatment. Herbal extracts, which are also believed to promote healthier-looking hair, have a long history of use in hair care formulations. The safety and efficacy of a twice-daily regimen of 2% minoxidil solution used in combination with the botanical hair solution for 12 weeks in 54 subjects was evaluated in a multicenter, single-arm, open-label study. Assessments included investigator and subject ratings of improvement and subject satisfaction. Investigator ratings indicated significant improvement in hair growth and overall treatment benefits in as early as 6 weeks (Pself-ratings indicated significant satisfaction with hair volume and quality improvement at week 6 (Pself-confidence and attractiveness at week 12 (Peffective treatment option for FPHL that also provides a high level of patient acceptance, which ultimately may help promote minoxidil treatment adherence.

  3. Solutions to a combined problem of excessive hydrogen sulfide in biogas and struvite scaling.

    Science.gov (United States)

    Charles, W; Cord-Ruwisch, R; Ho, G; Costa, M; Spencer, P

    2006-01-01

    The Woodman Point Wastewater Treatment Plant (WWTP) in Western Australia has experienced two separate problems causing avoidable maintenance costs: the build-up of massive struvite (MgNH4PO4. 6H2O) scaling downstream of the anaerobic digester and the formation of hydrogen sulfide (H2S) levels in the digester gas to levels that compromised gas engine operation and caused high operating costs on the gas scrubber. As both problems hang together with a chemical imbalance in the anaerobic digester, we decided to investigate whether both problems could be (feasibly and economically) addressed by a common solution (such as dosing of iron solutions to precipitate both sulfide and phosphate), or by using separate approaches. Laboratory results showed that, the hydrogen sulfide emission in digesters could be effectively and economically controlled by the addition of iron dosing. Slightly higher than the theoretical value of 1.5 mol of FeCl3 was required to precipitate 1 mol of dissolved sulfide inside the digester. Due to the high concentration of PO4(3-) in the digested sludge liquor, significantly higher iron is required for struvite precipitation. Iron dosing did not appear an economic solution for struvite control via iron phosphate formation. By taking advantage of the natural tendency of struvite formation in the digester liquid, it is possible to reduce the risk of struvite precipitation in and around the sludge-dewatering centrifuge by increasing the pH to precipitate struvite out before passing through the centrifuge. However, as the Mg2+/PO4(3-) molar ratio in digested sludge was low, by increasing the pH alone (using NaOH) the precipitation of PO4(3-) was limited by the amount of cations (Ca2+ and Mg2+) available in the sludge. Although this would reduce struvite precipitation in the centrifuge, it could not significantly reduce PO4(3-) recycling back to the plant. For long-term operation, maximum PO4(3-) reduction should be the ultimate aim to minimise PO4

  4. Combined assessment of the environmental, economic and social impacts of structural solutions for residential construction

    Directory of Open Access Journals (Sweden)

    Fraile-García, E.

    2015-09-01

    Full Text Available Sustainable development in construction is based on three fundamental pillars: economic, environmental and social. This type of approach aims to identify the best possible solutions for sustainably developing structures by conducting a joint evaluation of the impact on those three pillars. The proposed methodology incorporates metadata on the Spanish construction sector. First, a discrete database is generated with 360 alternatives covering a range of common solutions in residential building. A Pareto algorithm is utilized to select the optimal choices and the wide range of solutions is reduced to the 5 % of the initial group. The project manager is therefore provided with an objective assessment of suitable structural alternatives including the overall joint economic, social, and environmental impact. The results obtained demonstrate the importance and utility of the proposed methodology for sustainable construction.El desarrollo sostenible aplicado a la construcción se basa en tres pilares fundamentales: económico, medioambiental y social. El objetivo principal es identificar las mejores soluciones en términos de desarrollo sostenible de alternativas estructurales a partir de la evaluación conjunta de los impactos en dichos pilares. La metodología propuesta incorpora metadatos con información del sector de la construcción en España. Primero se genera una base de datos discreta de 360 alternativas estructurales que cubren el rango de soluciones habituales en edificación residencial. La selección de alternativas óptimas se realiza mediante el algoritmo de Pareto. El abanico de soluciones se reduce al 5 % de las iniciales. Se aporta una valoración objetiva que orienta al proyectista en la selección de alternativas estructurales idóneas, visualizando de forma conjunta el impacto económico, social y ambiental. Los resultados obtenidos muestran la importancia y utilidad de la metodología propuesta en el campo de la construcci

  5. A dynamic proof of mercury elimination from solution through a combined sorption-reduction process.

    Science.gov (United States)

    Carro, Leticia; Anagnostopoulos, Vasilis; Lodeiro, Pablo; Barriada, José L; Herrero, Roberto; Sastre de Vicente, Manuel E

    2010-12-01

    Physico-chemical factors affecting mercury elimination from solution using fern as sorbent have been analysed. It was demonstrated that interaction of mercury with this biomass follows two processes, adsorption by the functional groups in the biopolymers of the cell wall and reduction by easily oxidized compounds of the biomass. Batch experiments have been done to analyse the effect of pH, ionic strength of the media or competition with other metals. Ionic strength did not show a significant influence in the process, but mercury speciation with the formation of negatively charge complexes represented an important drawback in metal elimination. Continuous flow conditions were also analysed since many industrial applications will require them. These studies allowed distinguishing the two processes: mercury sorption was observed but also reduction of this metal occurs. Reduction to mercury (I) and metallic mercury has been confirmed by scanning electron microscopy analysis of the column filling after the continuous flow experiments. 2010 Elsevier Ltd. All rights reserved.

  6. Hydrophobically assisted switching phase synthesis: the flexible combination of solid-phase and solution-phase reactions employed for oligosaccharide preparation.

    Science.gov (United States)

    Bauer, Jörg; Rademann, Jörg

    2005-05-25

    Hydrophobically assisted switching phase (HASP) synthesis is a concept that allows the choice between the advantages of solid-supported chemistry and those of solution-phase synthesis. Starting from the examination of adsorption and desorption properties of hydrophobic molecules to and from reversed-phase silica, we designed a dilipid as a quantitative and fully reversible HASP anchor, permitting final product release. The utility of this new tool in synthetic organic chemistry was demonstrated on oligosaccharide preparation. The synthesis of a pentarhamnoside was accomplished by repetitive glycosylation reactions. Glycosylations were conducted preferably in solution, whereas all protecting group manipulations were performed on solid support. Without the need for chromatographic purification of intermediates, the HASP system furnished the final product after 12 linear steps with average yields of 94% per step at a scale of 0.1 mmol, thus overcoming several of the limitations encountered in the solid-phase synthesis of complex carbohydrates.

  7. Extraction of Saponin from Camellia oleifera Abel Cake by a Combination Method of Alkali Solution and Acid Isolation

    Directory of Open Access Journals (Sweden)

    Yongjun Liu

    2016-01-01

    Full Text Available Saponin 15%~20% content in the seed cake of Camellia oleifera Abel, from which Camellia oil is squeezed, is a natural nonionic surface active agent and is extensively applied to emulsification, humectation, foaming, medicine, pesticide, and so on. In this paper, the extraction process of saponin was researched through a combining method of alkali solution and acid isolation. A quantitative method for saponin was established by ultraviolet spectrophotometer. The influence of extraction factors was investigated by a single-factor test and a response surface methodology. The results indicated that the optimal extraction conditions of saponin were extraction temperature 68°C, alkali solution pH 9.1, acid isolation pH 4.1, and liquid-solid ratio 15.9 : 1. The extraction rate of saponin was 76.12% at the optimal extraction conditions.

  8. INNOVATIVE SOLUTIONS IN BIOTECHNOLOGIES OF COMBINED YOGURT DRINKS WITH BALANCED CHEMICAL CONTENTS

    Directory of Open Access Journals (Sweden)

    N. A. Tkachenko

    2017-10-01

    Full Text Available Expediency of development of recipes and innovative biotechnologies for combined milk-vegetational products with balanced chemical composition, strengthened probiotic properties and extended shelf life was proven in field of establishing proper diet for adult healthy people, both in everyday consumption and during treatment of illnesses and rehabilitation after it. Principles of scientific approach to creation of biotechnologies for fermented combined products with balance of basic food nutrients are described here, as well as innovative biotechnological approaches, which provide the possibility of getting desired products (yoghurt drinks with high probiotic properties and long shelf life. Main stages of development are described for recipes and biotechnologies of bifido-enabled combined yoghurt drinks with balanced chemical composition, rich on lively bifido- and Lactobacterium cells and long shelf life. A scheme for production of desired products with explanation of technological process parameters is provided, it was tested in industrial conditions at “Gormolzavod №1” Ltd. in Odesa, Ukraine. In samples of milk-rice and milk-spelt yoghurt drinks, which were produced in industrial conditions, we determined chemical composition and primary quality objectives. Desired products have balanced ratio of proteins : fats : carbohydrates (1 : 1 : 4, high sensory qualities, standard quality values during long shelf life (20 days in sealed tare, contain a high concentration of viable cells of probiotic cultures – such as B. animalis Bb-12 (not less than 3.6∙108 CFU / cm3 and mixed cultures of L. bulgaricus + S. thermophilus (not less than 4.0∙108 CFU/cm3, as well as physiologically significant number of prebiotics – lactulose and fiber (30 and 10%, according to the daily consumption norm when consuming 500 cm3 of product.

  9. 4-Hydroxyphenylpyruvate dioxygenase inhibitors in combination with safeners: solutions for modern and sustainable agriculture.

    Science.gov (United States)

    Ahrens, Hartmut; Lange, Gudrun; Müller, Thomas; Rosinger, Chris; Willms, Lothar; van Almsick, Andreas

    2013-09-02

    Inhibitors of 4-hydroxyphenylpyruvate dioxygenase (HPPD) prevent plant carotenoid pigment formation, which in turn leads to chlorophyll degradation. This "bleaching" herbicide mode of action provides weed-control products for various crops, such as rice, corn, and cereals. Combinations with suitable safeners allow the full exploitation of the potential of this compound class to selectively control major weed problems, including rapidly increasing cases of resistance against other important herbicide classes. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Synthesis and characterization of photoluminescent hybrids of poly( ɛ-caprolactone)-grafted-polyhedral oligosilsesquioxane by using a combination of ring-opening polymerization and click chemistry

    Science.gov (United States)

    Cao, Xuan Thang; Showkat, Ali Md; Bach, Long Giang; Jeong, Yeon Tae; Kim, Jong Soo; Lim, Kwon Taek; Gal, Yeong-Soon

    2015-01-01

    Photoluminescent hybrids of poly( ɛ-caprolactone) (PCL), polyhedral oligosilsesquioxane (POSS) and terbium ions (Tb3+) were synthesized by using a combination of ring-opening polymerization (ROP), click chemistry and coordination chemistry. Initially, acetylene functionalized PCL (alkyne-PCL-COOH) was prepared by using ROP of ɛ-caprolactone with propargyl alcohol, and azide-substituted POSS (POSS-N3) was prepared by using the reaction of chloropropyl-heptaisobutyl-substituted POSS with NaN3. The click reaction between alkyne-PCL-COOH and POSS-N3 afforded POSS-g-PCL, which was subsequently coordinated with Tb3+ ions in the presence of 1,10-phenanthroline to produce POSS-g-PCL-Tb3+-Phen. The structures and compositions of the hybrids were investigated by using 1H nuclear magnetic resonance (NMR), Fourier-transform infrared spectroscopy (FT-IR), Field emission scanning electron microscope (FE-SEM), Transmission electron microscopy (TEM), and Thermogravimetric analysis (TGA). The optical properties of POSS-g-PCL-Tb3+-Phen complexes were characterized by using photoluminescence spectroscopy, which showed four high emission bands centered at 489, 545, 584, and 620 nm with excitation at 330 nm. The emission spectra of the europium-ion-coordinated hybrids, POSS-g-PCL-Eu3+-Phen, had four high-intensity peaks, 594, 617, 652 and 686 nm, for an excitation wavelength of 352 nm.

  11. Combination corticosteroid/β-agonist inhaler as reliever therapy: a solution for intermittent and mild asthma?

    Science.gov (United States)

    Beasley, Richard; Weatherall, Mark; Shirtcliffe, Philippa; Hancox, Robert; Reddel, Helen K

    2014-01-01

    The recommended treatment of mild asthma is regular maintenance inhaled corticosteroids (ICSs) with a short-acting β-agonist as a separate inhaler used when needed for symptom relief. However, the benefits of regular ICS use in actual clinical practice are limited by poor adherence and low prescription rates. An alternative strategy would be the symptom-driven (as-required or "prn") use of a combination ICS/short-acting β-agonist or ICS/long-acting β-agonist inhaler as a reliever rather than regular maintenance use. The rationale for this approach is to titrate both the ICS and β-agonist dose according to need and enhance ICS use in otherwise poorly adherent patients who overrely on their reliever β-agonist inhaler. This strategy will only work if the β-agonist component has a rapid onset of action for symptom relief. There is evidence to suggest that this regimen has advantages over regular ICS therapy and might represent an effective, safe, and novel therapy for the treatment of intermittent and mild asthma. In this commentary we review this evidence and propose that randomized controlled trials investigating different combination ICS/β-agonist inhaler products prescribed according to this regimen in intermittent and mild asthma are an important priority. Copyright © 2013 American Academy of Allergy, Asthma & Immunology. Published by Mosby, Inc. All rights reserved.

  12. Solution Method and Precision Analysis of Multi-days Orbit Combination of BeiDou Satellites

    Directory of Open Access Journals (Sweden)

    LIU Weiping

    2016-10-01

    Full Text Available Multi-days orbit of BeiDou satellites is gotten by the routine method of stacking observation data at present, which limits calculation efficiency. And moreover, the dynamic model of BeiDou satellites is not perfect because of the short running time, which also limits the precision of multi-days orbit. The method of multi-days BeiDou satellite orbit combination is present. In this method, normal equation stacking is used to combining some consecutive one-day BeiDou satellite orbits to one multi-days orbit, which can improve calculation efficiency. Meanwhile, pseudo-stochastic pulse is used to compensate the deficiency of dynamic model. The analysis shows that it is the pseudo-stochastic pulse at one-day boundary that improves the precision of BeiDou satellite orbits obviously. And the tangential and normal precision is improved more than the radial. The orbit precision of GEO and IGSO is improved more than that of MEO. And the precision of BeiDou satellite orbit can be improved by extending the orbit arc length with certain limits, which is especially in the tangential direction.

  13. Combined radiofrequency ablation and acetic acid-hypertonic saline solution instillation: an in vivo study of rabbit liver

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jeong-Min; Han, Joon-Koo; Kim, Se-Hyung; Choi, Byung-Ihn [Seoul National University, Seoul (Korea, Republic of); Kim, Young-Kon; Kim, Sang-Won [Chonbuk National University, Chonju (Korea, Republic of)

    2004-03-15

    We wanted to determine whether combined radiofrequency ablation (RFA) and acetic acid-hypertonic saline solution (AHS) instillation can increase the extent of thermally mediated coagulation in in vivo rabbit liver tissue. We also wished to determine the optimal concentration of the solution in order to maximize its effect on extent of the RFA-induced coagulation. Forty thermal ablation zones were produced in 40 rabbits by using a 17-gauge internally cooled electrode with a 1-cm active tip under ultrasound guidance. The rabbits were assigned to one of four groups: group A: RFA alone (n=10); group B: RFA with 50% AHS instillation (n=10); group C: RFA with 25% AHS instillation (n=10); group D: RFA with 15% AHS instillation (n=10). A range of acetic acid concentrations diluted in 36% NaCl to a total volume of 2 mL were instilled into the liver before RFA. The RF energy (30W) was applied for three minutes. After RFA, in each group, the maximum diameters to the thermal ablation zones in the gross specimens were compared. Technical success and the complication that arose were evaluated by CT and on the basis of autopsy findings. All procedures are technically successful. There were six procedure-related complications (6/40; 15%); two localized perihepatic hematomas and four chemical peritonitis. The incidence of chemical peritonitis was highest for group B with the 50% AHS solution instillation (30%). With instillation of 15% AHS solution, a marked decrease of tissue impedance (24.5 {+-} 15.6 {omega}) and an increase of current (250 mA) occurred as compared to RFA alone. With instillation of the solutions before RFA (group B, C and D). this produced a greater mean diameter of coagulation necrosis than the diameters for rabbits not instilled with the solution (group A) ({rho}<0.05). However, there was no significant difference between group B, C, and D. Combined AHS instillation and RFA can increase the dimension of coagulation necrosis in the liver with a single

  14. Surface chemistry and acid-base activity of Shewanella putrefaciens: Cell wall charging and metal binding to bacterial cell walls

    NARCIS (Netherlands)

    Claessens, Jacqueline Wilhelmien

    2006-01-01

    To gain insight into the surface chemistry of live microorganisms, pH stat experiments are combined with analyses of the time-dependent changes in solution chemistry using suspensions of live cells of Shewanella putrefaciens. The results of this study illustrate the complex response of the live

  15. Surface chemistry and acid-base activity of Shewanella putrefaciens : Cell wall charging and metal binding to bacterial cell walls

    NARCIS (Netherlands)

    Claessens, J.W.

    2006-01-01

    To gain insight into the surface chemistry of live microorganisms, pH stat experiments are combined with analyses of the time-dependent changes in solution chemistry using suspensions of live cells of Shewanella putrefaciens. The results of this study illustrate the complex response of the live

  16. Bad chemistry

    OpenAIRE

    Petsko, Gregory A

    2004-01-01

    General chemistry courses haven't changed significantly in forty years. Because most basic chemistry students are premedical students, medical schools have enormous influence and could help us start all over again to create undergraduate chemistry education that works.

  17. Space decomposition based parallelization solutions for the combined finite–discrete element method in 2D

    Directory of Open Access Journals (Sweden)

    T. Lukas

    2014-12-01

    Full Text Available The combined finite–discrete element method (FDEM belongs to a family of methods of computational mechanics of discontinua. The method is suitable for problems of discontinua, where particles are deformable and can fracture or fragment. The applications of FDEM have spread over a number of disciplines including rock mechanics, where problems like mining, mineral processing or rock blasting can be solved by employing FDEM. In this work, a novel approach for the parallelization of two-dimensional (2D FDEM aiming at clusters and desktop computers is developed. Dynamic domain decomposition based parallelization solvers covering all aspects of FDEM have been developed. These have been implemented into the open source Y2D software package and have been tested on a PC cluster. The overall performance and scalability of the parallel code have been studied using numerical examples. The results obtained confirm the suitability of the parallel implementation for solving large scale problems.

  18. US/O3 combination degradation of aniline in aqueous solution.

    Science.gov (United States)

    Song, Shuang; He, Zhiqiao; Chen, Jianmeng

    2007-01-01

    The influencing factors and mechanism of ultrasound (US)/ozone (O3) combination degradation of aniline in water were investigated. An increment of approximately 64% of aniline reduction and 110% of TOC reduction were observed with respect to the addition of the separated O3 and US systems, proving US/O3 technology had significant synergetic effects. Excellent removal performance was observed in the degradation with US/O3. With the initial concentration of aniline at 100 mg l(-1), the energy density of ultrasound at 0.1 W ml(-1) and the flow rate of ozone at 2 mg min(-1), the removal efficiency of aniline would be at least 82% and that of TOC would be at least 20% after reaction for 5 min. Major by-products included nitrobenzene, p-benzoquinone, p-aminophenol, carboxylic acid, etc.

  19. The Formulation and Solution of the Multi-objective Optimization Problem for an Autonomous Electrohydraulic Servo Actuator with Combined Control

    Directory of Open Access Journals (Sweden)

    O. S. Nozhnin

    2017-01-01

    Full Text Available The rapid development of electrical engineering industries for aviation has resulted in a gradual transition to the autonomous electrohydraulic drives, among which an electro-hydrostatic drive is currently considered to be the most advanced. However, high requirements for dynamic parameters of modern unstable and low-stability aircrafts put restriction on implementation of electro-hydrostatic drives in the industry.A combined control hydraulic drive arisen from the electro-hydrostatic drive development solves the problem of low dynamic parameters. High dynamics for combined control is achieved through the use of double (throttle and electric power control with each of them being predominant depending on the input signal value.Due to small knowledge of the drive with combined control, the article proposes to use a multi-criterion optimization method in order to obtain optimal results in its development. This will allows an adequate estimate of drive performance for its comparison with analogues and a justification of the feasibility of further research as well.The article describes all the stages of multi-criteria optimization of the combined control drive using the LP-search method. Optimization is carried out taking into account the requirements for modern aircrafts. As criteria, were taken three values , which, in the authors' opinion, provide the most complete description of the entire drive quality (a drive power consumption in the "neutral", an efficiency of the hydraulic part of the drive in the mode of electric power control, a value of ITAE when driving with a small signal. As a result of optimization, the Pareto front was obtained in three coordinates, corresponding to effective solutions, after which a compromise between the criteria was found, and the optimal solution was chosen.The design solution of the combined control drive, obtained after optimization, meets all the requirements for modern aircrafts and has both the high power

  20. In vitro efficacy of daptomycin and teicoplanin combined with ethanol, clarithromycin or gentamicin as catheter lock solutions.

    Science.gov (United States)

    Parra, Diego; Peña-Monje, Alejandro; Coronado-Álvarez, Nieves María; Hernández-Quero, José; Parra-Ruiz, Jorge

    2015-10-30

    Despite widespread use, optimum choice of antimicrobial agents, concentrations, combinations and exposure times have not been determined for antibiotic lock technique (ALT). Our objective was to evaluate the efficacy of different antibiotic combinations using an in vitro model of catheter-related infection. Daptomycin (DAP) 5 mg/mL, teicoplanin (TEC) 5 mg/mL, both alone and combined with gentamicin (GM) 2.5 mg/mL, clarythromycin (CLA) 5 mg/mL or ethanol 35 % were evaluated against four clinical strains of methicillin resistant coagulase negative staphylococci. Lock solutions were renewed every 24 h. After 72 h catheters were reincubated with culture media to investigate bacterial regrowth. All antibiotic combinations resulted in significant reductions (p < 0.05) of Log(10) cfu/mL at 72 h for both organisms compared with controls. DAP resulted in significant reductions of Log(10) for all organism versus TEC (p = 0.001). Only DAP reached the limit of detection at 72 h, however did not prevent regrowth after 24 h of ALT removal. DAP + Ethanol and TEC + ethanol eradicated biofilm at 72 h, but only DAP + ethanol (against all strains) and DAP + CLA (against two strains) prevented regrowth at 24 h after ALT removal. Based on these data, ALT with DAP + ethanol and DAP + CLA should be explored in clinical trials.

  1. Spectrophotometric determination of trace aluminium content in parenteral solutions by combined cloud point preconcentration-flow injection analysis.

    Science.gov (United States)

    Sombra, L; Luconi, M; Silva, M F; Olsina, R A; Fernandez, L

    2001-07-01

    A cloud point preconcentration and flow injection (FI) analysis methodology for aluminium(III) determination has been developed. The analyte in the initial aqueous solution was complexed with Chrome Azurol S (CAS) in the presence of the cationic surfactant benzyldimethyltetradecylammonium chloride (BDTAC). The absorption spectroscopic characteristics of the ternary complex [Al(III)-CAS-BDTAC] were examined in detail. The preconcentration step was carried out by means of the non-ionic surfactant polyethylene glycol p-nonylphenyl ether (PONPE 7.5). The enriched analyte solution was injected into an FI system using an HPLC pump. The chemical variables affecting the analytical performance of the combined methodology were studied and optimised. The developed approach was successfully applied to the determination of trace amounts of aluminium in parenteral solutions without previous treatment. Under the optimum experimental conditions, 99.9% extraction was achieved for a preconcentration factor of 50. The limit of detection was 1.12 x 10(-7) mol(-1). The calibration plot was linear over at least two orders of magnitude of aluminium concentration. The developed coupled methodology, which thoroughly satisfies the typical requirements for pharmaceutical control processes, is appropriate for monitoring the aluminium concentration in parenteral nutrition.

  2. Mechanisms behind injecting the combination of nano-clay particles and polymer solution for enhanced oil recovery

    Science.gov (United States)

    Khalili Nezhad, Seyyed Shahram; Cheraghian, Goshtasp

    2016-08-01

    Laboratory investigations and field applications have proved injection of polymer solution to be an effective means to improve oil recovery for reservoirs of medium oil viscosity. The incremental oil produced in this case is the result of an increase in areal and vertical sweep efficiencies. Biopolymers and synthetic polymers are the major categories used in the petroleum industry for specific reasons. Biopolymers like xanthan are limited in their application as they are more susceptible to biodegradation. Synthetic polymers like Hydrolyzed PolyAcrylaMide (HPAM) have a much wider application as they are less susceptible to biodegradation. Furthermore, development of nanotechnology has successfully provided technical and economical viable alternatives for present materials. The objective of this study is to investigate the effect of combining clay nanoparticles with polymer solution on oil recovery. This paper includes a history match of both one-dimensional and two-dimensional polymer floods using a three-dimensional numerical model for fluid flow and mass transport. Results indicated that the amount of polymer adsorption decreased when clay nanoparticles were added to the PolyAcrylaMide solution; however, mobility ratio improvement is believed to be the main contributor for the proposed method in order to enhance much oil recovery compared to xanthan flood and HPAM flood.

  3. Recovery of zero-valent gold from cyanide solution by a combined method of biosorption and incineration.

    Science.gov (United States)

    Kwak, In Seob; Yun, Yeoung-Sang

    2010-11-01

    A new combined way of biosorption and incineration is presented for the recovery of gold from gold-cyanide solutions. Decarboxylated biosorbent (DCB) was prepared by removing interfering carboxyl groups from the surface of inactive Corynebacterium glutamicum. The recovery of gold from the exhausted biosorbents was performed using elution or incineration. The maximum gold(I) uptakes were obtained as 50.19 and 86.16mg/g for the raw biomass and DCB, respectively. The biosorption performance of DCB indicated that interfering carboxyl groups were successfully removed. The recovery efficiency of ionic gold through elution and purity of metallic gold by means of incineration were over 93% and as high as 61.89%, respectively. The result of XPS analysis indicated that the gold(I) was able to be reduced into zero-valent gold during incineration. It was noted that the combined method of biosorption and incineration could be effective for concentration and recovery of gold from the cyanide solutions.

  4. Effect of surface chemistries and characteristics of Ti6Al4V on the Ca and P adsorption and ion dissolution in Hank's ethylene diamine tetra-acetic acid solution.

    Science.gov (United States)

    Chang, E; Lee, T M

    2002-07-01

    This study examined the influence of chemistries and surface characteristics of Ti6Al4V on the adsorption of Ca and P species and ion dissolution behavior of the material exposed in Hank's solution with 8.0 mM ethylene diamine tetra-acetic acid at 37 degrees C. The variation of chemistries of the alloy and nano-surface characteristics (chemistries of nano-surface oxides, amphoteric OH group adsorbed on oxides, and oxide thickness) was effected by surface modification and three passivation methods (34% nitric acid passivation. 400 degrees C heated in air, and aged in 100 degrees C water). X-ray photoelectron spectroscopy and Auger electron spectroscopy were used for surface analyses. The chemistries of nano-surface oxides in a range studied should not change the capability of Ca and P adsorption. Nor is the capability affected significantly by amphoteric OH group and oxide thickness. However, passivations influence the surface oxide thickness and the early stage ion dissolution rate of the alloy. The rate-limiting step of the rate can be best explained by metal-ion transport through the oxide film, rather than hydrolysis of the film. Variation of the chemistries of titanium alloy alters the electromotive force potential of the metal, thereby affecting the corrosion and ion dissolution rate.

  5. Dissolution of smectite (beidellite) in acidic solutions using flow through reactors: New insights on interface reactions and the effect of crystal chemistry.

    Science.gov (United States)

    Robin, Valentin; Tertre, Emmanuel; Regnault, Olivier; Sardini, Paul; Descostes, Michael

    2015-04-01

    In the context of remediation of acid mining environments (e.g., In Situ Leaching operated mining sites), swelling clay minerals such as smectite can be considered as buffer materials with the ability to remove contaminants from water (major and trace elements) due to their high cation exchange capacity. Then, the stability of smectitic minerals present in these environments and mechanisms occurring at the clay/water interface have to be assessed in acidic conditions. Dissolution rate of beidellite (di-octahedral smectite with tetrahedral charge), a common swelling clay mineral in surface and subsurface natural environment, was studied in acidic solutions at 25° C under far from equilibrium conditions. The 1, and the presence of amorphous Si enriched layer can be reasonably assumed in some cases from interpretation of aqueous concentrations and the characterization of the solid phase (X-ray diffraction and FTIR spectroscopy measurements). Beidellite dissolution rates normalized to the sample mass (mol.g-1.s-1) were obtained from Si and Al concentrations at steady state dissolution conditions. Calculated rates were compared with those previously obtained on montmorillonite (di-octahedral smectites with octahedral charge) and reported from several published works. It appears that the beidellite dissolution rates are in average ten times lower than montmorillonite ones. This observation implies a significant effect of the smectite crystal chemistry (i.e., amount of Al3+ versus Mg2+ or Fe3+ substitution in the structure) on its stability. Then, the good stability of beidellite at low pH conditions is of interest in the context of environmental remediation because such behavior allows to preserve the sorption capacity of smectites towards aqueous contaminants.

  6. Pedestrian Tracking Solution Combining an Impulse Radio Handset Transmitter with an Ankle-Mounted Inertial Measurement Unit

    Directory of Open Access Journals (Sweden)

    Joe Youssef

    2012-01-01

    Full Text Available We address the indoor tracking problem by combining an Impulse Radio-Ultra-Wideband handset with an ankle-mounted Inertial Measurement Unit embedding an accelerometer and a gyroscope. The latter unit makes possible the detection of the stance phases to overcome velocity drifts. Regarding radiolocation, a time-of-arrival estimator adapted to energy-based receivers is applied to mitigate the effects of dense multipath profiles. A novel quality factor associated with this estimator is also provided as a function of the received signal-to-noise ratio, enabling us to identify outliers corresponding to obstructed radio links and to scale the covariance matrix of radiolocation measurements. Finally, both radio and inertial subsystems are loosely-coupled into one single navigation solution relying on a specific extended Kalman filter. In the proposed fusion strategy, processed inertial data control the filter state prediction whereas Combined Time Differences Of Arrival are formed as input observations. These combinations offer low computational complexity as well as a unique filter structure over time, even after removing outliers. Experimental results obtained in a representatively harsh indoor environment emphasize the complementarity of the two technologies and the relevance of the chosen fusion method while operating with low-cost, noncollocated, asynchronous, and heterogeneous sensors.

  7. Improved prediction of vegetation composition in NW European softwater lakes by combining location, water and sediment chemistry

    DEFF Research Database (Denmark)

    Pulido Pérez, Cristina; Jensen, Kaj Sand; Lucassen, Esther C.H.E.T.

    2012-01-01

    with environmental variables for surface water, porewater and sediment significantly improved prediction of vegetation composition. Specifically, the combination of latitude, surface water alkalinity, porewater phosphate and redox potential offered the highest correlation (BIO ENV correlation 0.66) to vegetation......Isoetids, as indicators of near-pristine softwater lakes, have a high priority in national and international (European Water Directive Framework) assessments of ecological lake quality. Our main goal was to identify the most important environmental factors that influence the composition of plant...... communities and specifically determine the presence and abundance of the isoetid Lobelia dortmanna in NW European softwater lakes. Geographical position and composition of surface water, porewater, sediment and plant communities were examined in 39 lakes in four regions (The Netherlands, Denmark, West Norway...

  8. Importance of High-frequency Chemistry for Resolving Hot Moments in Headwaters: A Combined Optical Sensor and Time-series Modelling Approach

    Science.gov (United States)

    Jones, T.; Chappell, N. A.; Tych, W.; Bhalla, R. S.

    2015-12-01

    There are several studies that clearly demonstrate that storm periods are hot moments for biogeochemical flux in headwaters (e.g. Robson et al 1993 J Hydrol: 291-310). Despite this few models have been developed that can adequately capture fast (e.g. sub-hourly) temporal dynamics through these hot moments, and an equally small proportion of monitoring stations with high-frequency observations that have been analysed systematically. We are able to show that inadequate temporal sampling of hot moments ('aliasing') leads to subsequent misinterpretation of biogeochemical and hydrological processes. We have addressed this through continuous deployment of state-of-the-art field sensors producing sub-hourly river data where hot moment dynamics are extracted directly using new algorithms within the CAPTAIN toolbox, following Jones, Chappell & Tych (2014 Environ Sci Technol: 13289-97). These algorithms are capable of extracting the river transport parameters associated with reactive solutes, notably carbon. We demonstrate that most of the dynamics within these biogeochemical time-series relate to individual rainstorms (the hot moments), with the shape of the storm-based response being strongly moderated by the hydrological pathways. With parsimonious modelling using CAPTAIN we are able to show that these shapes are distorted by under-sampling of stream chemistry giving rise to different interpretations of the biogeochemical pathways and associated hydrological pathways. This work provides clear evidence that researchers and practitioners should implement high-frequency water quality monitoring and associated time-series analysis.

  9. A novel signal transduction protein: Combination of solute binding and tandem PAS-like sensor domains in one polypeptide chain.

    Science.gov (United States)

    Wu, R; Wilton, R; Cuff, M E; Endres, M; Babnigg, G; Edirisinghe, J N; Henry, C S; Joachimiak, A; Schiffer, M; Pokkuluri, P R

    2017-04-01

    We report the structural and biochemical characterization of a novel periplasmic ligand-binding protein, Dret_0059, from Desulfohalobium retbaense DSM 5692, an organism isolated from Lake Retba, in Senegal. The structure of the protein consists of a unique combination of a periplasmic solute binding protein (SBP) domain at the N-terminal and a tandem PAS-like sensor domain at the C-terminal region. SBP domains are found ubiquitously, and their best known function is in solute transport across membranes. PAS-like sensor domains are commonly found in signal transduction proteins. These domains are widely observed as parts of many protein architectures and complexes but have not been observed previously within the same polypeptide chain. In the structure of Dret_0059, a ketoleucine moiety is bound to the SBP, whereas a cytosine molecule is bound in the distal PAS-like domain of the tandem PAS-like domain. Differential scanning flourimetry support the binding of ligands observed in the crystal structure. There is significant interaction between the SBP and tandem PAS-like domains, and it is possible that the binding of one ligand could have an effect on the binding of the other. We uncovered three other proteins with this structural architecture in the non-redundant sequence data base, and predict that they too bind the same substrates. The genomic context of this protein did not offer any clues for its function. We did not find any biological process in which the two observed ligands are coupled. The protein Dret_0059 could be involved in either signal transduction or solute transport. © 2017 The Protein Society.

  10. Application of 1 D Finite Element Method in Combination with Laminar Solution Method for Pipe Network Analysis

    Science.gov (United States)

    Dudar, O. I.; Dudar, E. S.

    2017-11-01

    The features of application of the 1D dimensional finite element method (FEM) in combination with the laminar solutions method (LSM) for the calculation of underground ventilating networks are considered. In this case the processes of heat and mass transfer change the properties of a fluid (binary vapour-air mix). Under the action of gravitational forces it leads to such phenomena as natural draft, local circulation, etc. The FEM relations considering the action of gravity, the mass conservation law, the dependence of vapour-air mix properties on the thermodynamic parameters are derived so that it allows one to model the mentioned phenomena. The analogy of the elastic and plastic rod deformation processes to the processes of laminar and turbulent flow in a pipe is described. Owing to this analogy, the guaranteed convergence of the elastic solutions method for the materials of plastic type means the guaranteed convergence of the LSM for any regime of a turbulent flow in a rough pipe. By means of numerical experiments the convergence rate of the FEM - LSM is investigated. This convergence rate appeared much higher than the convergence rate of the Cross – Andriyashev method. Data of other authors on the convergence rate comparison for the finite element method, the Newton method and the method of gradient are provided. These data allow one to conclude that the FEM in combination with the LSM is one of the most effective methods of calculation of hydraulic and ventilating networks. The FEM - LSM has been used for creation of the research application programme package “MineClimate” allowing to calculate the microclimate parameters in the underground ventilating networks.

  11. Ill-conditioned Problems Robust Solution of Improved Fruit Fly Optimization Algorithm Combining with Tikhonov Regularization Method

    Directory of Open Access Journals (Sweden)

    FAN Qian

    2016-06-01

    Full Text Available Based on deeply analysis for optimization process of basic fruit fly optimization algorithm, an improved fruit fly optimization (IFOA algorithm is proposed via changing random search direction and adding to a tuning coefficient of search radius. Moreover, through introducing the regularization term of objective function in IFOA algorithm, a new method that IFOA algorithm is combined with Tikhonov regularization method is put forward in order to resolving ill-conditioned problems. Analysis results of practical example show that solution accuracy of new method is superior to genetic algorithm and single Tikhonov regularization method. When observation contains gross errors, the deviation between the results and the true value will increase rapidly using least square method to solve ill-conditioned problems. At this time, the new method has strong robustness. Compared with intelligent search method represented by genetic algorithm, new method has the characteristics of less parameter, fast calculation speed, simple optimization process. It is more practical in ill-conditioned problems solution.

  12. Adsorption of TCDD with 1-butyl-3-methylimidazolium dicyanamide ionic liquid: a combined molecular dynamics simulation and quantum chemistry study.

    Science.gov (United States)

    Pan, Wenxiao; Qi, Yuanyuan; Wang, Ruoxi; Han, Zhe; Zhang, Dongju; Zhan, Jinhua

    2013-04-01

    The effective abatement of flue gas emissions, especially polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs), is one of the challenging issues in the field of environmental science currently. Imidazolium-based dicyanamide ionic liquids (ILs) were proposed to have potential in controlling the emissions of PCDD/Fs. However, the relevant mechanism at the molecular level still remains unclear. To address this subject, we here present a combined molecular dynamics (MD) simulation and quantum chemical (QM) study on the adsorption of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), the most toxic congener among PCDD/F family, by 1-butyl-3-methylimidazolium dicyanamide IL, a representative imidazolium dicyanoamide ILs, which were demonstrated to possess high capture capability for PCDD/Fs. The MD simulation results show that TCDD molecules can be effectively adsorbed on the IL surface to form a dense layer, but cannot enter the interior of the IL. The results of QM calculations show that the adsorption of TCDDs on the IL surface occurs via intra-molecular hydrogen bond interactions. The calculated interaction energy of the anion with TCDD molecule is two times more than that of the cation, implying that the IL anion dominates the interaction with TCDD molecules, while the cation plays a secondary role. Based on the calculated results, we propose that imidazolium dicyanamide IL films/membranes may be better materials than the corresponding bulk for capturing TCDD. The present theoretical results may be helpful to designing the functional ILs which effectively capture and concentrate PCDD/F compounds. Copyright © 2013 Elsevier Ltd. All rights reserved.

  13. Atomic-Scale Design of Iron Fischer-Tropsch Catalysts; A Combined Computational Chemistry, Experimental, and Microkinetic Modeling Approach

    Energy Technology Data Exchange (ETDEWEB)

    Manos Mavrikakis; James Dumesic; Rahul Nabar; Calvin Bartholonew; Hu Zou; Uchenna Paul

    2008-09-29

    This work focuses on (1) searching/summarizing published Fischer-Tropsch synthesis (FTS) mechanistic and kinetic studies of FTS reactions on iron catalysts; (2) preparation and characterization of unsupported iron catalysts with/without potassium/platinum promoters; (3) measurement of H{sub 2} and CO adsorption/dissociation kinetics on iron catalysts using transient methods; (3) analysis of the transient rate data to calculate kinetic parameters of early elementary steps in FTS; (4) construction of a microkinetic model of FTS on iron, and (5) validation of the model from collection of steady-state rate data for FTS on iron catalysts. Three unsupported iron catalysts and three alumina-supported iron catalysts were prepared by non-aqueous-evaporative deposition (NED) or aqueous impregnation (AI) and characterized by chemisorption, BET, temperature-programmed reduction (TPR), extent-of-reduction, XRD, and TEM methods. These catalysts, covering a wide range of dispersions and metal loadings, are well-reduced and relatively thermally stable up to 500-600 C in H{sub 2} and thus ideal for kinetic and mechanistic studies. Kinetic parameters for CO adsorption, CO dissociation, and surface carbon hydrogenation on these catalysts were determined from temperature-programmed desorption (TPD) of CO and temperature programmed surface hydrogenation (TPSR), temperature-programmed hydrogenation (TPH), and isothermal, transient hydrogenation (ITH). A microkinetic model was constructed for the early steps in FTS on polycrystalline iron from the kinetic parameters of elementary steps determined experimentally in this work and from literature values. Steady-state rate data were collected in a Berty reactor and used for validation of the microkinetic model. These rate data were fitted to 'smart' Langmuir-Hinshelwood rate expressions derived from a sequence of elementary steps and using a combination of fitted steady-state parameters and parameters specified from the transient

  14. Solute sources in stream water during consecutive fall storms in a northern hardwood forest watershed: A combined hydrological, chemical and isotopic approach

    Science.gov (United States)

    Mitchell, M.J.; Piatek, K.B.; Christopher, S.; Mayer, B.; Kendall, C.; McHale, P.

    2006-01-01

    Understanding the effects of climate change including precipitation patterns has important implications for evaluating the biogeochemical responses of watersheds. We focused on four storms in late summer and early fall that occurred after an exceptionally dry period in 2002. We analyzed not only the influence of these storms on episodic chemistry and the role of different water sources in affecting surface water chemistry, but also the relative contributions of these storms to annual biogeochemical mass balances. The study site was a well studied 135-ha watershed in the Adirondack Park of New York State (USA). Our analyses integrated measurements on hydrology, solute chemistry and the isotopic composition of NO 3- (??15N and ??18O) and SO 42- (??34S and ??18O) to evaluate how these storms affected surface water chemistry. Precipitation amounts varied among the storms (Storm 1: Sept. 14-18, 18.5 mm; Storm 2: Sept. 21-24, 33 mm; Storm 3: Sept. 27-29, 42.9 mm; Storm 4: Oct. 16-21, 67.6 mm). Among the four storms, there was an increase in water yields from 2 to 14%. These water yields were much less than in studies of storms in previous years at this same watershed when antecedent moisture conditions were higher. In the current study, early storms resulted in relatively small changes in water chemistry. With progressive storms the changes in water chemistry became more marked with particularly major changes in Cb (sum of base cations), Si, NO 3- , and SO 42- , DOC and pH. Analyses of the relationships between Si, DOC, discharge and water table height clearly indicated that there was a decrease in ground water contributions (i.e., lower Si concentrations and higher DOC concentrations) as the watershed wetness increased with storm succession. The marked changes in chemistry were also reflected in changes in the isotopic composition of SO 42- and NO 3- . There was a strong inverse relationship between SO 42- concentrations and ??34S values suggesting the importance of S

  15. Intensified depolymerization of aqueous polyacrylamide solution using combined processes based on hydrodynamic cavitation, ozone, ultraviolet light and hydrogen peroxide.

    Science.gov (United States)

    Prajapat, Amrutlal L; Gogate, Parag R

    2016-07-01

    The present work deals with intensification of depolymerization of polyacrylamide (PAM) solution using hydrodynamic cavitation (HC) reactors based on a combination with hydrogen peroxide (H2O2), ozone (O3) and ultraviolet (UV) irradiation. Effect of inlet pressure in hydrodynamic cavitation reactor and power dissipation in the case of UV irradiation on the extent of viscosity reduction has been investigated. The combined approaches such as HC+UV, HC+O3, HC+H2O2, UV+H2O2 and UV+O3 have been subsequently investigated and found to be more efficient as compared to individual approaches. For the approach based on HC+UV+H2O2, the extent of viscosity reduction under the optimized conditions of HC (3 bar inlet pressure)+UV (8 W power)+H2O2 (0.2% loading) was 97.27% in 180 min whereas individual operations of HC (3 bar inlet pressure) and UV (8 W power) resulted in about 35.38% and 40.83% intrinsic viscosity reduction in 180 min respectively. In the case of HC (3 bar inlet pressure)+UV (8 W power)+ozone (400 mg/h flow rate) approach, the extent of viscosity reduction was 89.06% whereas individual processes of only ozone (400 mg/h flow rate), ozone (400 mg/h flow rate)+HC (3 bar inlet pressure) and ozone (400 mg/h flow rate)+UV (8 W power) resulted in lower extent of viscosity reduction as 50.34%, 60.65% and 75.31% respectively. The chemical structure of the treated PAM by all approaches was also characterized using FTIR (Fourier transform infrared) spectra and it was established that no significant chemical structure changes were obtained during the treatment. Overall, it can be said that the combination of HC+UV+H2O2 is an efficient approach for the depolymerization of PAM solution. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. Role of microbial Fe(III) reduction and solution chemistry in aggregation and settling of suspended particles in the Mississippi River Delta plain, Louisiana, USA

    Science.gov (United States)

    Jaisi, D.P.; Ji, S.; Dong, H.; Blake, R.E.; Eberl, D.D.; Kim, J.

    2008-01-01

    River-dominated delta areas are primary sites of active biogeochemical cycling, with productivity enhanced by terrestrial inputs of nutrients. Particle aggregation in these areas primarily controls the deposition of suspended particles, yet factors that control particle aggregation and resulting sedimentation in these environments are poorly understood. This study was designed to investigate the role of microbial Fe(III) reduction and solution chemistry in aggregation of suspended particles in the Mississippi Delta. Three representative sites along the salinity gradient were selected and sediments were collected from the sediment-water interface. Based on quantitative mineralogical analyses 88-89 wt.% of all minerals in the sediments are clays, mainly smectite and illite. Consumption of SO421 and the formation of H2S and pyrite during microbial Fe(III) reduction of the non-sterile sediments by Shewanella putrefaciens CN32 in artificial pore water (APW) media suggest simultaneous sulfate and Fe(III) reduction activity. The pHPZNPC of the sediments was ??? 3.5 and their zeta potentials at the sediment-water interface pH (6.9-7.3) varied from -35 to -45 mV, suggesting that both edges and faces of clay particles have negative surface charge. Therefore, high concentrations of cations in pore water are expected to be a predominant factor in particle aggregation consistent with the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory. Experiments on aggregation of different types of sediments in the same APW composition revealed that the sediment with low zeta potential had a high rate of aggregation. Similarly, addition of external Fe(II) (i.e. not derived from sediments) was normally found to enhance particle aggregation and deposition in all sediments, probably resulting from a decrease in surface potential of particles due to specific Fe(II) sorption. Scanning and transmission electron microscopy (SEM, TEM) images showed predominant face-to-face clay aggregation in native

  17. Tailor-Making Fluorescent Hyaluronic Acid Microgels via Combining Microfluidics and Photoclick Chemistry for Sustained and Localized Delivery of Herceptin in Tumors.

    Science.gov (United States)

    Chen, Jing; Huang, Ke; Chen, Qijun; Deng, Chao; Zhang, Jian; Zhong, Zhiyuan

    2018-01-31

    Antibody therapeutics, though representing a most used biomedicine, suffers from poor in vivo stability, rapid degradation, and frequent injections. Here, we report that fluorescent hyaluronic acid microgels (HMGs) tailor-made by combining microfluidics and "tetrazole-alkene" photoclick chemistry enable sustained and localized delivery of Herceptin in ovarian tumors. HMGs were obtained with a defined size (25-50 μm), narrow size distribution, high stability, and strong green fluorescence. Notably, HMGs exhibited a remarkably high loading of proteins such as Herceptin and IgG with a loading efficiency exceeding 90% at a theoretical protein-loading content of 30 wt %. In vitro protein release experiments revealed a sustained and hyaluronidase (HAase)-dependent release of Herceptin from HMGs, in which 80.6% of Herceptin was released at 1 U/mL HAase in 10 days. The released Herceptin maintained its secondary structure and antitumor activity. In vivo imaging results demonstrated obviously better tumoral retention for Cy5-labeled Herceptin-loaded HMGs following subcutaneous (sc) injection than for the free-protein counterpart. Interestingly, sc injection of the Herceptin-loaded HMGs into SKOV-3 human ovarian tumor-bearing nude mice at a dose of 30 mg Herceptin equiv/kg induced nearly complete tumor suppression, which was significantly more effective than the sc or systemic injection of free Herceptin. These tailor-made fluorescent HMGs appeared as a robust injectable platform for sustained and localized delivery of therapeutic proteins.

  18. Immobilization of poly(acrylamide) brushes onto poly(caprolactone) surface by combining ATRP and “click” chemistry: Synthesis, characterization and evaluation of protein adhesion

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Yuhao; Bian, Xinxiu; He, Liu; Cai, Mengtan; Xie, Xiaoxiong [College of Polymer Science and Engineering, Sichuan University, Chengdu 610065 (China); Luo, Xianglin, E-mail: luoxl@scu.edu.cn [College of Polymer Science and Engineering, Sichuan University, Chengdu 610065 (China); State Key Laboratory of Polymer Material and Engineering, Sichuan University, Chengdu 610065 (China)

    2015-02-28

    Highlights: • Poly(caprolacone) (PCL) film surface was chemically modified by a novel method through combining ATRP and “click” chemistry. • Poly(acrylamide) (PAAm) of tailored chain length were synthesized and “clicked” onto PCL surface. • The modified PCL surface showed reduced BSA and Fg adsorption, and the protein resist ability in terms of chain length through its impact on grafting reaction and modified surface was investigated. - Abstract: Developments of poly(caprolactone) in blood-contacting applications are often restricted due to its intrinsic hydrophobicity. One common way to improve its hemocompatibility is to attach hydrophilic polymers. Here we developed a non-destructive method to graft hydrophilic poly(acrylamide) (PAAm) onto poly(caprolactone) (PCL) surface. In this strategy, azido-ended PCL with low molecular weights was synthesized and blended with PCL to create a surface with “clickable” property. Alkyne-ended poly(acrylamide)s with controlled chain lengths were then synthesized by atom transfer radical polymerization (ATRP), and finally were immobilized onto PCL surface by “click” reaction. The occurrence of immobilization was verified qualitatively by water contact angle measurement and quantitatively by X-ray photoelectron spectroscopy (XPS). The PAAm grafted surface exhibited fouling resistant properties, as demonstrated by reduced bovine serum albumin (BSA) and fibrinogen (Fg) adhesion.

  19. Analogues of Cis- and Transplatin with a Rich Solution Chemistry: cis-[PtCl2 (NH3 )(1-MeC-N3)] and trans-[PtI2 (NH3 )(1-MeC-N3)].

    Science.gov (United States)

    Siebel, Sabine; Dammann, Claudia; Sanz Miguel, Pablo J; Drewello, Thomas; Kampf, Gunnar; Teubner, Natascha; Bednarski, Patrick J; Freisinger, Eva; Lippert, Bernhard

    2015-12-01

    Mono(nucleobase) complexes of the general composition cis-[PtCl2 (NH3 )L] with L=1-methylcytosine, 1-MeC (1 a) and L=1-ethyl-5-methylcytosine, as well as trans-[PtX2 (NH3 )(1-MeC)] with X=I (5 a) and X=Br (5 b) have been isolated and were characterized by X-ray crystallography. The Pt coordination occurs through the N3 atom of the cytosine in all cases. The diaqua complexes of compounds 1 a and 5 a, cis-[Pt(H2 O)2 (NH3 )(1-MeC)](2+) and trans-[Pt(H2 O)2 (NH3 )(1-MeC)](2+) , display a rich chemistry in aqueous solution, which is dominated by extensive condensation reactions leading to μ-OH- and μ-(1-MeC(-) -N3,N4)-bridged species and ready oxidation of Pt to mixed-valence state complexes as well as diplatinum(III) compounds, one of which was characterized by X-ray crystallography: h,t-[{Pt(NH3 )2 (OH)(1-MeC(-) -N3,N4)}2 ](NO3 )2 ⋅2 [NH4 ](NO3 )⋅2 H2 O. A combination of (1) H NMR spectroscopy and ESI mass spectrometry was applied to identify some of the various species present in solution and the gas phase, respectively. As it turned out, mass spectrometry did not permit an unambiguous assignment of the structures of +1 cations due to the possibilities of realizing multiple bridging patterns in isomeric species, the occurrence of different tautomers, and uncertainties regarding the Pt oxidation states. Additionally, compound 1 a was found to have selective and moderate antiproliferative activity for a human cervix cancer line (SISO) compared to six other human cancer cell lines. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Chemistry Dashboard

    Science.gov (United States)

    The Chemistry Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. The Chemistry Dashboard provides access to a variety of information on over 700,000 chemicals currently in use.

  1. Boosting Electrical Performance of High-κ Nanomultilayer Dielectrics and Electronic Devices by Combining Solution Combustion Synthesis and UV Irradiation.

    Science.gov (United States)

    Carlos, Emanuel; Branquinho, Rita; Kiazadeh, Asal; Martins, Jorge; Barquinha, Pedro; Martins, Rodrigo; Fortunato, Elvira

    2017-11-22

    In the past decade, solution-based dielectric oxides have been widely studied in electronic applications enabling the use of low-cost processing technologies and device improvement. The most promising are the high-κ dielectrics, like aluminum (AlOx) and hafnium oxide (HfOx), that allow an easier trap filling in the semiconductor and the use of low operation voltage. However, in the case of HfOx, a high temperature usually is needed to induce a uniform and condensed film, which limits its applications in flexible electronics. This paper describes how to obtain HfOx dielectric thin films and the effect of their implementation in multilayer dielectrics (MLD) at low temperatures (150 °C) to apply in thin film transistors (TFTs) using the combination of solution combustion synthesis (SCS) and ultraviolet (UV) treatment. The single layers and multilayers did not show any trace of residual organics and exhibited a small surface roughness (2.7 MV·cm-1). The resulting TFTs presented a high performance at a low operation voltage (<3 V), with high saturation mobility (43.9 ± 1.1 cm2·V-1·s-1), a small subthreshold slope (0.066 ± 0.010 V·dec-1), current ratio of 1 × 106 and a good idle shelf life stability after 2 months. To our knowledge, the results achieved surpass the actual state-of-the-art. Finally, we demonstrated a low-voltage diode-connected inverter using MLD/IGZO TFTs working with a maximum gain of 1 at 2 V.

  2. Some Exact Solutions of Boundary Layer Flows along a Vertical Plate with Buoyancy Forces Combined with Lorentz Forces under Uniform Suction

    Directory of Open Access Journals (Sweden)

    Asterios Pantokratoras

    2008-01-01

    Full Text Available Exact analytical solutions of boundary layer flows along a vertical porous plate with uniform suction are derived and presented in this paper. The solutions concern the Blasius, Sakiadis, and Blasius-Sakiadis flows with buoyancy forces combined with either MHD Lorentz or EMHD Lorentz forces. In addition, some exact solutions are presented specifically for water in the temperature range of 0∘C≤≤8∘C, where water density is nearly parabolic. Except for their use as benchmarking means for testing the numerical solution of the Navier-Stokes equations, the presented exact solutions with EMHD forces have use in flow separation control in aeronautics and hydronautics, whereas the MHD results have applications in process metallurgy and fusion technology. These analytical solutions are valid for flows with strong suction.

  3. Combinatorial chemistry

    DEFF Research Database (Denmark)

    Nielsen, John

    1994-01-01

    An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds.......An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds....

  4. Combined Numerical/Analytical Perturbation Solutions of the Navier-Stokes Equations for Aerodynamic Ejector/Mixer Nozzle Flows

    Science.gov (United States)

    DeChant, Lawrence Justin

    1998-01-01

    In spite of rapid advances in both scalar and parallel computational tools, the large number of variables involved in both design and inverse problems make the use of sophisticated fluid flow models impractical, With this restriction, it is concluded that an important family of methods for mathematical/computational development are reduced or approximate fluid flow models. In this study a combined perturbation/numerical modeling methodology is developed which provides a rigorously derived family of solutions. The mathematical model is computationally more efficient than classical boundary layer but provides important two-dimensional information not available using quasi-1-d approaches. An additional strength of the current methodology is its ability to locally predict static pressure fields in a manner analogous to more sophisticated parabolized Navier Stokes (PNS) formulations. To resolve singular behavior, the model utilizes classical analytical solution techniques. Hence, analytical methods have been combined with efficient numerical methods to yield an efficient hybrid fluid flow model. In particular, the main objective of this research has been to develop a system of analytical and numerical ejector/mixer nozzle models, which require minimal empirical input. A computer code, DREA Differential Reduced Ejector/mixer Analysis has been developed with the ability to run sufficiently fast so that it may be used either as a subroutine or called by an design optimization routine. Models are of direct use to the High Speed Civil Transport Program (a joint government/industry project seeking to develop an economically.viable U.S. commercial supersonic transport vehicle) and are currently being adopted by both NASA and industry. Experimental validation of these models is provided by comparison to results obtained from open literature and Limited Exclusive Right Distribution (LERD) sources, as well as dedicated experiments performed at Texas A&M. These experiments have

  5. Synthesis of Hyperbranched Poly(ε-caprolactone Containing Terminal Azobenzene Structure via Combined Ring-Opening Polymerization and “Click” Chemistry

    Directory of Open Access Journals (Sweden)

    Xiaoqiang Xue

    2015-07-01

    Full Text Available A novel well-defined linear poly(ε-caprolactone (P1 containing terminal azobenzene and ethyne groups was successfully synthesized through tin-catalyzed ring-opening polymerization of ε-caprolactone in the presence of N,N′-bis(2-hydroxyethyl-4-(3-ethynylphenylazoaniline (BHA in bulk. Subsequent reactions allowed the synthesis of the corresponding bromoester end-functionalized polymer (P2, which was converted into AB2 type polymer (P3 containing terminal azide groups with NaN3. Consequently, hyperbranched poly(ε-caprolactone (HPCL was prepared with AB2 macromonomer (P3 by “click” chemistry under the catalysis of CuSO4·5H2O/sodium ascorbate/H2O. The structure of the resultant HPCL was characterized by gel permeation chromatography (GPC, proton nuclear magnetic resonance (1H-NMR, ultraviolet-visible (UV-Vis spectroscopy and fourier transform infrared spectroscopy (FT-IR. Thermal and crystallization properties of P1 and HPCL were further studied by differential scanning calorimetry (DSC, wide-angle X-ray diffraction (WAXD and polarised optical microscopy (POM. These results indicated that the crystallinity of HPCL was slightly lower than that of P1 due to the hyperbranched structure of HPCL. Additionally, the photo-induced trans-cis isomerization behaviors of BHA, P1 and HPCL containing terminal azobenzene were investigated in chloroform solution, and the photoisomerization rate constant (kexp of small molecule (BHA was nearly three times faster than that of polymers P1 and HPCL, which was due to the sterically hindering effect of the polymer-chain configuration.

  6. Turnkey Heating, Ventilating, and Air Conditioning and Lighting Retrofit Solution Combining Energy Efficiency and Demand Response Benefits

    Energy Technology Data Exchange (ETDEWEB)

    Doebber, Ian [National Renewable Energy Lab. (NREL), Golden, CO (United States); Deru, Michael [National Renewable Energy Lab. (NREL), Golden, CO (United States); Trenbath, Kim [National Renewable Energy Lab. (NREL), Golden, CO (United States)

    2016-04-12

    NREL worked with the Bonneville Power Administration's Technology Innovation Office to demonstrate a turnkey, retrofit technology that combines demand response (DR) and energy efficiency (EE) benefits for HVAC and lighting in retail buildings. As a secondary benefit, we also controlled various plug loads and electric hot water heaters (EHWH). The technology demonstrated was Transformative Wave's eIQ Building Management System (BMS) automatically responding to DR signals. The BMS controlled the HVAC rooftop units (RTU) using the CATALYST retrofit solution also developed by Transformative Wave. The non-HVAC loads were controlled using both hardwired and ZigBee wireless communication. The wireless controllers, manufactured by Autani, were used when the building's electrical layout was too disorganized to leverage less expensive hardwired control. The six demonstration locations are within the Seattle metro area. Based on the assets curtailed by the BMS at each location, we projected the DR resource. We were targeting a 1.7 W/ft2 shed for the summer Day-Ahead events and a 0.7 W/ft2 shed for the winter events. While summarized in Table ES-1, only one summer DR event was conducted at Casino #2.

  7. Patient satisfaction with fixed-combination bimatoprost/timolol ophthalmic solution: a survey study in patients with glaucoma in China

    Directory of Open Access Journals (Sweden)

    Sun XH

    2017-04-01

    Full Text Available Xinghuai Sun,1,2 Mingkai Lin,3 Xuanchu Duan,4 Chun Zhang,5 Jian Ming6 1Eye, Ear, Nose and Throat Hospital, Shanghai Medical College, Fudan University, Shanghai, 2Key Laboratory of Myopia, Ministry of Health (Fudan University, and Shanghai Key Laboratory of Visual Impairment and Restoration (Fudan University, Shanghai, 3Zhongshan Ophthalmic Center, Guangzhou, 4The Second Xiangya Hospital of Central South University, Changsha, 5Peking University Third Hospital, Beijing, 6Allergan plc, Shanghai, People’s Republic of China Background: Poor adherence to treatment is a problem in glaucoma, and patient dissatisfaction with topical glaucoma medication is a barrier to adherence. The objective of this study was to evaluate glaucoma patients’ satisfaction with fixed-combination bimatoprost/timolol ophthalmic solution (BTFC. Methods: This observational, multicenter study was conducted in China in adults with glaucoma treated with BTFC for 1–3 months. Five hundred patients answered a questionnaire concerning their demographic characteristics, history of glaucoma and topical glaucoma treatment, and use of BTFC. The primary endpoint was patient satisfaction with BTFC assessed on a 10-point scale (1= very dissatisfied, 10= very satisfied.Results: Patients received BTFC alone (65% or with other treatments (35%, most commonly a carbonic anhydrase inhibitor. Most patients (87% used BTFC as a replacement for other medication, usually a β-blocker or prostaglandin analog; 13% received BTFC as add-on treatment. Key reasons for initiating BTFC therapy were poor efficacy of previous treatment (72% of patients and side effects of previous treatment (32% of patients. Most patients agreed or very much agreed that BTFC provided better control of intraocular pressure (85% of patients, had a simpler administration (87% of patients, and was associated with better tolerance and comfort (82% of patients compared with their previous treatment. Mean satisfaction scores were

  8. Computation of the free energy due to electron density fluctuation of a solute in solution: a QM/MM method with perturbation approach combined with a theory of solutions.

    Science.gov (United States)

    Suzuoka, Daiki; Takahashi, Hideaki; Morita, Akihiro

    2014-04-07

    We developed a perturbation approach to compute solvation free energy Δμ within the framework of QM (quantum mechanical)/MM (molecular mechanical) method combined with a theory of energy representation (QM/MM-ER). The energy shift η of the whole system due to the electronic polarization of the solute is evaluated using the second-order perturbation theory (PT2), where the electric field formed by surrounding solvent molecules is treated as the perturbation to the electronic Hamiltonian of the isolated solute. The point of our approach is that the energy shift η, thus obtained, is to be adopted for a novel energy coordinate of the distribution functions which serve as fundamental variables in the free energy functional developed in our previous work. The most time-consuming part in the QM/MM-ER simulation can be, thus, avoided without serious loss of accuracy. For our benchmark set of molecules, it is demonstrated that the PT2 approach coupled with QM/MM-ER gives hydration free energies in excellent agreements with those given by the conventional method utilizing the Kohn-Sham SCF procedure except for a few molecules in the benchmark set. A variant of the approach is also proposed to deal with such difficulties associated with the problematic systems. The present approach is also advantageous to parallel implementations. We examined the parallel efficiency of our PT2 code on multi-core processors and found that the speedup increases almost linearly with respect to the number of cores. Thus, it was demonstrated that QM/MM-ER coupled with PT2 deserves practical applications to systems of interest.

  9. New solutions for conformable fractional Boussinesq and combined KdV-mKdV equations using Jacobi elliptic function expansion method

    Science.gov (United States)

    Tasbozan, Orkun; Çenesiz, Yücel; Kurt, Ali

    2016-07-01

    In this paper, the Jacobi elliptic function expansion method is proposed for the first time to construct the exact solutions of the time conformable fractional two-dimensional Boussinesq equation and the combined KdV-mKdV equation. New exact solutions are found. This method is based on Jacobi elliptic functions. The results obtained confirm that the proposed method is an efficient technique for analytic treatment of a wide variety of nonlinear conformable time-fractional partial differential equations.

  10. Characterization of the cell surface and cell wall chemistry of drinking water bacteria by combining XPS, FTIR spectroscopy, modeling, and potentiometric titrations.

    Science.gov (United States)

    Ojeda, Jesús J; Romero-Gonzalez, María E; Bachmann, Robert T; Edyvean, Robert G J; Banwart, Steven A

    2008-04-15

    Aquabacterium commune, a predominant member of European drinking water biofilms, was chosen as a model bacterium to study the role of functional groups on the cell surface that control the changes in the chemical cell surface properties in aqueous electrolyte solutions at different pH values. Cell surface properties of A. commune were examined by potentiometric titrations, modeling, X-ray photoelectron spectroscopy (XPS), and Fourier transform infrared (FTIR) spectroscopy. By combining FTIR data at different pH values and potentiometric titration data with thermodynamic model optimization, the presence, concentration, and changes of organic functional groups on the cell surface (e.g., carboxyl, phosphoryl, and amine groups) were inferred. The pH of zero proton charge, pH(zpc) = 3.7, found from titrations of A. commune at different electrolyte concentrations and resulting from equilibrium speciation calculations suggests that the net surface charge is negative at drinking water pH in the absence of other charge determining ions. In situ FTIR was used to describe and monitor chemical interactions between bacteria and liquid solutions at different pH in real time. XPS analysis was performed to quantify the elemental surface composition, to assess the local chemical environment of carbon and oxygen at the cell wall, and to calculate the overall concentrations of polysaccharides, peptides, and hydrocarbon compounds of the cell surface. Thermodynamic parameters for proton adsorption are compared with parameters for other gram-negative bacteria. This work shows how the combination of potentiometric titrations, modeling, XPS, and FTIR spectroscopy allows a more comprehensive characterization of bacterial cell surfaces and cell wall reactivity as the initial step to understand the fundamental mechanisms involved in bacterial adhesion to solid surfaces and transport in aqueous systems.

  11. Inhibition of heparin precipitation, bacterial growth, and fungal growth with a combined isopropanol-ethanol locking solution for vascular access devices.

    Science.gov (United States)

    Restrepo, Daniel; Laconi, Nicholas S; Alcantar, Norma A; West, Leigh A; Buttice, Audrey L; Patel, Saumil; Kayton, Mark L

    2015-03-01

    Clinical reports of ethanol-lock use for the prevention of catheter-related bloodstream infections have been marked by the occurrence of serious catheter occlusions, particularly among children with mediports. We hypothesized that precipitate forms when ethanol mixes with heparin at the concentrations relevant for vascular access devices, but that the use of a combination of two alcohols, ethanol and isopropanol, would diminish heparin-related precipitation, while retaining anti-bacterial and anti-fungal effects. Heparin (0-100units/mL) was incubated in ethanol-water solutions (30%-70% vol/vol) or in an aqueous solution containing equal parts (35% and 35% vol/vol) of isopropanol and ethanol. Precipitation at temperatures from 4 to 40°C was measured in nephelometric turbidity units using a benchtop turbidimeter. Growth of Escherichia coli, Staphylococcus aureus, and Candida albicans colonies were measured following exposure to solutions of ethanol or isopropanol-ethanol. Groupwise comparisons were performed using analysis of variance with Bonferroni-corrected, post-hoc T-testing. Seventy percent ethanol and heparin exhibit dose-dependent precipitation that is pronounced and significant at the concentrations typically used in mediports (pethanol solution rather than 70% ethanol (pethanol solutions under 70% form less precipitate with heparin, such concentrations are also less effective at bacterial colony inhibition than solutions of either 70% ethanol or 35% isopropanol-35% ethanol (pethanol locking solution inhibits bacterial and fungal growth similarly to 70% ethanol, but results in less precipitate than 70% ethanol when exposed to heparin. Further study of a combined isopropanol-ethanol locking solution for the prevention of catheter-related bloodstream infections should focus on the determination as to whether such a locking solution may reduce the rate of precipitation-related catheter occlusion, and whether it may be administered with low systemic toxicity

  12. Chemistry Technology

    Data.gov (United States)

    Federal Laboratory Consortium — Chemistry technology experts at NCATS engage in a variety of innovative translational research activities, including:Design of bioactive small molecules.Development...

  13. Combined effect of climate and concentration of the nutrient solution on a greenhouse tomato crop. I: vegetative growth

    NARCIS (Netherlands)

    Stanghellini, C.; Meurs, van W.Th.M.; Simonse, L.; Gaalen, van J.

    1998-01-01

    Growing systems that recirculate the nutrient solution are attractive, because they couple saving of water and fertilizers with decreased leaching. However, the longer irrigation water is collected and re-used, the higher the concentration of salts. Maintaining the EC of the nutrient solution within

  14. Combined effect of climate and concentration of the nutrient solution on a greenhouse tomato crop. II: yield quantity and quality

    NARCIS (Netherlands)

    Stanghellini, C.; Meurs, van W.Th.M.; Corver, F.J.; Dullemen, van E.; Simonse, L.

    1998-01-01

    Growing systems that recirculate the nutrient solution are attractive, because they couple saving of water and fertilizers with decreased leaching. However, the longer irrigation water is collected and re-used, the higher the concentration of salts. Maintaining the EC of the nutrient solution within

  15. Diversity and Periodicity: An Inorganic Chemistry Module.

    Science.gov (United States)

    Huheey, James

    This book is one in a series of Interdisciplinary Approaches to Chemistry (IAC) designed to help students discover that chemistry is a lively science and actively used to pursue solutions to the important problems of today. It is expected for students to see how chemistry takes place continuously all around and to readily understand the daily…

  16. Oxidation of methyl linoleate in micellar solutions induced by the combination of iron(II)/ascorbic acid and iron(II)/H2O2

    NARCIS (Netherlands)

    Micciche, F.; Haveren, van J.; Oostveen, E.A.; Laven, J.; Ming, W.; Oyman, Z.O.; Linde, van der R.

    2005-01-01

    The oxidation of methyl linoleate (ML) was studied in the presence of Fe(II) alone and its combination with either ascorbic acid (AsAH2) or hydrogen peroxide (H2O2) at different molar ratios. Reactions were carried out in micellar solutions of TTAB (tetradecyltrimethylammonium bromide) and SDS

  17. Combination Inhibition Activity of Nisin and Ethanol on the Growth Inhibition of Pathogenic Gram Negative Bacteria and Their Application as Disinfectant Solution.

    Science.gov (United States)

    Phongphakdee, Komsan; Nitisinprasert, Sunee

    2015-10-01

    Nisin and ethanol have been used as antimicrobial agents in food industry. However, nisin alone could not inhibit the growth of gram-negative bacteria, except in combination with a chelating agent, EDTA, or organic acid. This research aimed to study the survival of Escherichia coli O157: H7, Salmonella Typhimurium TISTR 292 and Salmonella Enteritidis DMST 17368 after treatment with nisin at 100, 200, 300, 500, 800, or 1000 IU/mL and ethanol at 70%, 50%, 30%, 20%, or 10% (v/v) alone and in combination. None of all nisin concentrations could reduce the growth of target strains. While 20% ethanol (v/v) having no negative effect on human health, could slightly reduce the growth of target strains. However, the combination of nisin at 500, 800 or 1000 IU/mL and 20% ethanol displayed significant growth reduction at 15 min were below 1 log CFU/mL. Thus, the minimum inhibitory concentration of nisin and ethanol was 500 IU/mL and 20% (v/v), respectively. The release of fatty acid, genetic materials and scanning electron microscope suggested that nisin-ethanol treated cells have altered permeability causing bacterial growth inhibition. Comparison treatment of combined solution and commercial chloride based sanitizer were done for all target strains on stainless steel surface. Survivals of three target strains were below 1 log CFU/mL. The result suggested that combined solution of nisin and ethanol may be a beneficial sanitizer for food industry to inhibit the growth of E. coli O157:H7 and Salmonella sp. The combination of nisin and ethanol, first report, could inhibit growth of Gram negative bacteria under the mild condition and short time. This combination solution could be used as a sanitizer solution for food industry and reduce the risk of consumer directly contacting on strong chemical agents. © 2015 Institute of Food Technologists®

  18. Combining MODIS aerosol and IASI CO retrievals with chemistry transport model data to study the aging dynamics of biomass burning aerosol

    Science.gov (United States)

    Konovalov, I. B.; Beekmann, M.; Formenti, P.; Lvova, D. A.; Berezin, E. V.; Andreae, M. O.

    2016-12-01

    Carbonaceous aerosol originating from open biomass burning (BB) is known to play an important role in the context of both climate change and air pollution problems. However, the knowledge of both its sources and atmospheric transformations is not sufficient as it is evidenced by substantial discrepancies between BB aerosol observations and its simulations with chemistry transport models (CTMs). Such discrepancies pose a problem of distinguishing between inaccuracies in available BB aerosol emission data and inadequacies in model representations of atmospheric transformations (aging) of BB aerosol. In this study, we combine aerosol optical depth (AOD) and carbon monoxide (CO) column amounts retrieved from the MODIS and IASI satellite measurements, respectively, with the CHIMERE CTM data in order to get an insight into the dynamics of atmospheric BB aerosol and to evaluate model representations of the ageing processes. We consider the enhancement ratio (ER) for AOD retrieved from satellite measurements with respect to AOD associated with a model aerosol tracer as a function of the BB aerosol "photochemical age" (also predicted by the model) and use the CO columns to limit possible effects of model transport errors. The method is applied to the analysis of the BB aerosol dynamics in smoke plumes from major wildfires that occurred in Siberia in summer 2012. The results of our analysis show that the evolution of AOD was strongly affected by the BB aerosol aging, with the ER increasing almost two-fold on the scale of about 10 hours and tending to decrease afterwards. Our analysis also suggests (coherently with our earlier findings [1]) that a key role in the BB aerosol aging was played by processes involving semi-volatile organic compounds; these processes are mostly disregarded in modeling studies of BB aerosol. This study was supported by the Russian Science Foundation (grant agreement no. 15-17-10024). 1. Konovalov, I. B., Beekmann, M., Berezin, E. V., Petetin, H

  19. Current organic chemistry

    National Research Council Canada - National Science Library

    1997-01-01

    Provides in depth reviews on current progress in the fields of asymmetric synthesis, organometallic chemistry, bioorganic chemistry, heterocyclic chemistry, natural product chemistry, and analytical...

  20. Acute Diarrhoea in Children: Determination of Duration Using a Combined Bismuth Hydroxide Gel and Oral Rehydration Solution Therapy vs. Oral Rehydration Solution

    OpenAIRE

    Oviedo, Adriana; D?az, Mirna; Valenzuela, Mar?a Laura; Vidal, Victoria; Racca, Liliana; Bottai, Hebe; Priore, Graciela; Peluffo, Graciela; Di Bartolomeo, Susana; Cabral, Graciela; Toca, Mar?a del Carmen

    2016-01-01

    Oral rehydration salt (ORS) treatment in young children with acute diarrhoea (AD) has contributed to decrease mortality associated with dehydration although effective strategies to reduce morbidity associated with this disease are required. The aim of this study was to evaluate the diarrhoea duration when using combined colloidal bismuth hydroxide gel (CBHG) and oral rehydration salt treatment compared with ORS therapy in children with AD. We designed a double-blind, randomised prospective st...

  1. Nonideal effects in electroacoustics of solutions of charged particles: combined experimental and theoretical analysis from simple electrolytes to small nanoparticles.

    Science.gov (United States)

    Pusset, R; Gourdin-Bertin, S; Dubois, E; Chevalet, J; Mériguet, G; Bernard, O; Dahirel, V; Jardat, M; Jacob, D

    2015-05-07

    The electric signal induced by an ultrasonic wave in aqueous solutions of charged species is measured and analyzed. A device is developed which measures the raw induced electric signal for small sample volumes (few milliliters) and without any preceding calibration. The potential difference generated between two identical electrodes, called the ionic vibration potential (IVP), is thus easily deduced. In parallel, a theory for the IVP is built based on a robust analytical theory already used successfully to account for other transport coefficients in electrolyte solutions. From the analysis of the IVP measured for several aqueous electrolyte solutions, which are well-defined model systems for this technique, we explain and validate the different contributions to the signal. In particular, the non-ideal effects at high concentrations are thoroughly understood. A first step towards colloidal systems is presented by the analysis of the signal in solutions of a polyoxometallate salt, opening the possibility of determinations of reliable electrophoretic mobilities in dispersions of nanoobjects.

  2. Oxidation of methyl linoleate in micellar solutions induced by the combination of iron(II)/ascorbic acid and iron(II)/H2O2.

    Science.gov (United States)

    Miccichè, Fabrizio; van Haveren, Jacco; Oostveen, Eef; Laven, Jozua; Ming, Weihua; Okan Oyman, Zahit; van der Linde, Rob

    2005-11-15

    The oxidation of methyl linoleate (ML) was studied in the presence of Fe(II) alone and its combination with either ascorbic acid (AsAH(2)) or hydrogen peroxide (H(2)O(2)) at different molar ratios. Reactions were carried out in micellar solutions of TTAB (tetradecyltrimethylammonium bromide) and SDS (sodium dodecyl sulfate), respectively, and were monitored by UV spectroscopy and electrospray ionization mass spectrometry (ESI-MS). Fe(II) alone was able to catalyze the oxidation of ML in micellar solutions of TTAB, but not in those of SDS. The combination of H(2)O(2) with Fe(II) showed catalytic effect only in the TTAB medium, leading to different ML and Fe(II) oxidation kinetics compared to the Fe(II)-only catalyzed reactions. The AsAH(2)/Fe(II) combination demonstrated to be a good catalyst for the oxidation of ML in SDS micellar solutions, but not in TTAB micellar solutions; the activity of the catalyst was dependent on the AsAH(2)/Fe(II) molar ratio. The obtained results confirm that, for the ML oxidation to be initiated, the presence of a Fe(II)/Fe(III) couple is essential, which is related to the pH of micellar solutions. The catalytic properties of the AsAH(2)/Fe(II) combination were explained by taking into account the anti-oxidant and pro-oxidant properties of AsAH(2), as well as the possible formation of an iron/ascorbate complex as the initiator of the ML oxidation.

  3. Efficacy of intense pulsed light combined with topical erythromycin solution 2% versus topical erythromycin solution 2% alone in the treatment of persistent facial erythematous acne macules.

    Science.gov (United States)

    Faghihi, Gita; Isfahani, Amin Kharaziha; Hosseini, Seyed Mohsen; Radan, Mohammad Reza

    2012-01-01

    There is always a necessity for newer acne treatments. Intense pulsed light (IPL) technology has been used for this purpose but there are limited studies in this field. As macular and erythematous remnants of acne inflammatory lesions are very common, resistant, and long lasting, we decided to evaluate the efficacy of IPL (as a tool for diminishing erythematous reactions in the tissues) for the treatment of residual erythematous macules following facial acne. Thirty-five patients were registered in the study. Patient recruitment occurred between January 2010 and June 2011, and the study was completed in October 2011. Every patient received three IPL sessions, with a 2 week interval, on the right side of his/her face. Also, we recommended the patients to apply topical erythromycin solution 2% twice daily on their entire face from start to end of the study (i.e. until 3 months after the third IPL session). An independent physician counted the number of erythematous macules before every IPL session and 1 and 3 months after the last session. Thirty-three patients completed the study and were enrolled in analysis. Results of the study show that IPL therapy decreases the number of erythematous macules along the time. IPL can accelerate the improvement rate of persistent erythematous macules remained after inflammatory acne subsides. More studies are needed to explain the exact role of it.

  4. Quantum chemistry

    CERN Document Server

    Lowe, John P

    1993-01-01

    Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

  5. Materials Chemistry

    CERN Document Server

    Fahlman, Bradley D

    2011-01-01

    The 2nd edition of Materials Chemistry builds on the strengths that were recognized by a 2008 Textbook Excellence Award from the Text and Academic Authors Association (TAA). Materials Chemistry addresses inorganic-, organic-, and nano-based materials from a structure vs. property treatment, providing a suitable breadth and depth coverage of the rapidly evolving materials field. The 2nd edition continues to offer innovative coverage and practical perspective throughout. After briefly defining materials chemistry and its history, seven chapters discuss solid-state chemistry, metals, semiconducting materials, organic "soft" materials, nanomaterials, and materials characterization. All chapters have been thoroughly updated and expanded with, for example, new sections on ‘soft lithographic’ patterning, ‘click chemistry’ polymerization, nanotoxicity, graphene, as well as many biomaterials applications. The polymer and ‘soft’ materials chapter represents the largest expansion for the 2nd edition. Each ch...

  6. Nuclear Chemistry.

    Science.gov (United States)

    Chemical and Engineering News, 1979

    1979-01-01

    Provides a brief review of the latest developments in nuclear chemistry. Nuclear research today is directed toward increased activity in radiopharmaceuticals and formation of new isotopes by high-energy, heavy-ion collisions. (Author/BB)

  7. Combined effects of solutes and food preservatives on rates of inactivation of and colony formation by heated spores and vegetative cells of molds.

    OpenAIRE

    Beuchat, L R

    1981-01-01

    The combined and independent effects of sucrose, sodium chloride, potassium sorbate, and sodium benzoate on heat inactivation of conidia of Aspergillus flavus and Penicillium puberulum, ascospores of Byssochlamys nivea, and vegetative cells of Geotrichum candidum were studied. In addition, the effects of solutes and preservatives on colony formation by unheated and heated conidia of A. flavus were evaluated. Increased concentrations of sucrose were accompanied by increased tolerance to heat b...

  8. Acute Diarrhoea in Children: Determination of Duration Using a Combined Bismuth Hydroxide Gel and Oral Rehydration Solution Therapy vs. Oral Rehydration Solution

    Directory of Open Access Journals (Sweden)

    Adriana Oviedo

    2016-12-01

    Full Text Available Oral rehydration salt (ORS treatment in young children with acute diarrhoea (AD has contributed to decrease mortality associated with dehydration although effective strategies to reduce morbidity associated with this disease are required. The aim of this study was to evaluate the diarrhoea duration when using combined colloidal bismuth hydroxide gel (CBHG and oral rehydration salt treatment compared with ORS therapy in children with AD. We designed a double-blind, randomised prospective study with treatment and control groups. Patients aged one to 12 years, with no prior pathology and with AD of less than 48 h were included. The Chi-squared and Mann-Whitney tests were used, as well as the Cox proportional hazards model and the Kaplan-Meier estimator. Patients were randomised into an ORS and CBHG treatment group and a control group for ORS plus placebo. (Average age: 3.2 years. The result of the post-treatment evaluation with respect to the average duration of AD was 25.5 h for the treated group vs. 41.5 h for the control group (p = 0.015. The average number of stools was 4.8 in the treated group and 8.2 in the control group (p = 0.032. We conclude that the use of CBHG plus ORS significantly reduced the duration of AD, the number of stools and the percentage of children with persistent AD after 24 h of treatment compared to the control group. AD remitted almost twice as fast in patients treated with CBHG and ORS compared to those who received ORS plus placebo.

  9. Acute Diarrhoea in Children: Determination of Duration Using a Combined Bismuth Hydroxide Gel and Oral Rehydration Solution Therapy vs. Oral Rehydration Solution.

    Science.gov (United States)

    Oviedo, Adriana; Díaz, Mirna; Valenzuela, María Laura; Vidal, Victoria; Racca, Liliana; Bottai, Hebe; Priore, Graciela; Peluffo, Graciela; Di Bartolomeo, Susana; Cabral, Graciela; Toca, María Del Carmen

    2016-12-21

    Oral rehydration salt (ORS) treatment in young children with acute diarrhoea (AD) has contributed to decrease mortality associated with dehydration although effective strategies to reduce morbidity associated with this disease are required. The aim of this study was to evaluate the diarrhoea duration when using combined colloidal bismuth hydroxide gel (CBHG) and oral rehydration salt treatment compared with ORS therapy in children with AD. We designed a double-blind, randomised prospective study with treatment and control groups. Patients aged one to 12 years, with no prior pathology and with AD of less than 48 h were included. The Chi-squared and Mann-Whitney tests were used, as well as the Cox proportional hazards model and the Kaplan-Meier estimator. Patients were randomised into an ORS and CBHG treatment group and a control group for ORS plus placebo. (Average age: 3.2 years). The result of the post-treatment evaluation with respect to the average duration of AD was 25.5 h for the treated group vs. 41.5 h for the control group ( p = 0.015). The average number of stools was 4.8 in the treated group and 8.2 in the control group ( p = 0.032). We conclude that the use of CBHG plus ORS significantly reduced the duration of AD, the number of stools and the percentage of children with persistent AD after 24 h of treatment compared to the control group. AD remitted almost twice as fast in patients treated with CBHG and ORS compared to those who received ORS plus placebo.

  10. Study of the combined effect of electro-activated solutions and heat treatment on the destruction of spores of Clostridium sporogenes and Geobacillus stearothermophilus in model solution and vegetable puree.

    Science.gov (United States)

    Liato, Viacheslav; Labrie, Steve; Viel, Catherine; Benali, Marzouk; Aïder, Mohammed

    2015-10-01

    The combined effect of heat treatment and electro-activated solution (EAS) on the heat resistance of spores of Clostridium sporogenes and Geobacillus stearothermophilus was assessed under various heating and exposure time combinations. The acid and neutral EAS showed the highest inhibitory activity, indicating that these solutions may be considered as strong sporicidal disinfectants. These EAS were able to cause a reduction of ≥6 log of spores of C. sporogenes at 60 °C in only 1 min of exposition. For G. stearothermophilus spores, a reduction of 4.5 log was observed at 60 °C in 1 min, while in 5 min, ≥7 log CFU/ml reduction was observed. Inoculated puree of pea and corn were used as a food matrix for the determination of the heat resistance of these spores during the treatments in glass capillaries. The inactivation kinetics of the spores was studied in an oil bath. Combined treatment by EAS and temperature demonstrated a significant decrease in the heat resistance of C. sporogenes. The D100°C in pea puree with NaCl solution was 66.86 min while with acid and neutral EAS it was reduced down to 3.97 and 2.19 min, respectively. The spore of G. stearothermophilus displayed higher heat resistance as confirmed by other similar studies. Its D130°C in pea puree showed a decrease from 1.45 min in NaCl solution down to 1.30 and 0.93 min for acid and neutral EAS, respectively. The differences between the spores of these species are attributable to their different sensitivities with respect to pH, Redox potential and oxygen. Copyright © 2015 Elsevier Ltd. All rights reserved.

  11. Seawater-driven forward osmosis for enriching nitrogen and phosphorous in treated municipal wastewater: effect of membrane properties and feed solution chemistry.

    Science.gov (United States)

    Xue, Wenchao; Tobino, Tomohiro; Nakajima, Fumiyuki; Yamamoto, Kazuo

    2015-02-01

    Seawater-driven forward osmosis (FO) is considered to be a novel strategy to concentrate nutrients in treated municipal wastewater for further recovery as well as simultaneous discharge of highly purified wastewater into the sea with low cost. As a preliminary test, the performance of FO membranes in concentrating nutrients was investigated by both batch experiments and model simulation approaches. With synthetic seawater as the draw solution, the dissolved organic carbon, phosphate, and ammonia in the effluent from a membrane bioreactor (MBR) treating municipal wastewater were 2.3-fold, 2.3-fold, and 2.1-fold, respectively, concentrated by the FO process with approximately 57% of water reduction. Most of the dissolved components, including trace metals in the MBR effluent, were highly retained (>80%) in the feed side, indicating high water quality of permeate to be discharged. The effect of membrane properties on the nutrient enrichment performance was investigated by comparing three types of FO membranes. Interestingly, a polyamide membrane possessing a high negative charge demonstrated a poor capability of retaining ammonia, which was hypothesized because of an ion exchange-like mechanism across the membrane prompted by the high ionic concentration of the draw solution. A feed solution pH of 7 was demonstrated to be an optimum condition for improving the overall retention of nutrients, especially for ammonia because of the pH-dependent speciation of ammonia/ammonium forms. The modeling results showed that higher than 10-fold concentrations of ammonia and phosphate are achievable by seawater-driven FO with a draw solution to feed solution volume ratio of 2:1. The enriched municipal wastewater contains nitrogen and phosphorous concentrations comparable with typical animal wastewater and anaerobic digestion effluent, which are used for direct nutrient recovery. Copyright © 2014 Elsevier Ltd. All rights reserved.

  12. Class solution in inverse planned HDR prostate brachytherapy for dose escalation of DIL defined by combined MRI/MRSI

    Science.gov (United States)

    Kim, Yongbok; Hsu, I-Chow J.; Lessard, Etienne; Kurhanewicz, John; Noworolski, Susan Moyher; Pouliot, Jean

    2015-01-01

    Purpose To establish an inverse planning set of parameters (class solution) to boost dominant intra-prostatic lesion (DIL) defined by MRI/MRSI. Methods For 15 patients, DIL were contoured on CT or MR images and a class solution was developed to boost the DIL under the dosimetric requirements of the RTOG-0321 protocol. To determine the maximum attainable level of boost for each patient, 5 different levels were considered, at least 110%, 120%, 130%, 140% and 150% of the prescribed dose. The maximum attainable level was compared to the plan without boost using cumulative dose volume histogram (DVH). Results DIL dose escalation was feasible for 11/15 patients under the requirements. The planning target volume (PTV) dose was slightly increased, while the DIL dose was significantly increased without any violation of requirements. With slight adjustments of the dose constraint parameters, the dose escalation was feasible for 13/15 patients under requirements. Conclusion Using a class solution, a dose escalation of the MRI/MRSI defined DIL up to 150% while complying with RTOG dosimetric requirements is feasible. This HDR brachytherapy approach to dose escalation allows a significant dose increase to the tumor while maintaining an acceptable risk of complications. PMID:18083260

  13. Reaction mechanism and tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution: a combined Monte Carlo and quantum mechanics study.

    Science.gov (United States)

    Lima, Maria Carolina P; Coutinho, Kaline; Canuto, Sylvio; Rocha, Willian R

    2006-06-08

    A combined Monte Carlo and quantum mechanical study was carried out to analyze the tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution. Second- and fourth-order Møller-Plesset perturbation theory calculations indicate that in the gas phase thiol (Pym-SH) is more stable than the thione (Pym-NH) by ca. 8 kcal/mol. In aqueous solution, thermodynamic perturbation theory implemented on a Monte Carlo NpT simulation indicates that both the differential enthalpy and Gibbs free energy favor the thione form. The calculated differential enthalpy is DeltaH(SH)(-->)(NH)(solv) = -1.7 kcal/mol and the differential Gibbs free energy is DeltaG(SH)(-->)(NH)(solv) = -1.9 kcal/mol. Analysis is made of the contribution of the solute-solvent hydrogen bonds and it is noted that the SH group in the thiol and NH group in the thione tautomers act exclusively as a hydrogen bond donor in aqueous solution. The proton transfer reaction between the tautomeric forms was also investigated in the gas phase and in aqueous solution. Two distinct mechanisms were considered: a direct intramolecular transfer and a water-assisted mechanism. In the gas phase, the intramolecular transfer leads to a large energy barrier of 34.4 kcal/mol, passing through a three-center transition state. The proton transfer with the assistance of one water molecule decreases the energy barrier to 17.2 kcal/mol. In solution, these calculated activation barriers are, respectively, 32.0 and 14.8 kcal/mol. The solvent effect is found to be sizable but it is considerably more important as a participant in the water-assisted mechanism than the solvent field of the solute-solvent interaction. Finally, the calculated total Gibbs free energy is used to estimate the equilibrium constant.

  14. Lu2O3-SiO2-ZrO2 Coatings for Environmental Barrier Application by Solution Precursor Plasma Spraying and Influence of Precursor Chemistry

    Science.gov (United States)

    Darthout, Émilien; Quet, Aurélie; Braidy, Nadi; Gitzhofer, François

    2014-02-01

    As environmental barrier coatings are subjected to thermal stress in gas turbine engines, the introduction of a secondary phase as zircon (ZrSiO4) is likely to increase the stress resistance of Lu2Si2O7 coatings generated by induction plasma spraying using liquid precursors. In a first step, precursor chemistry effect is investigated by the synthesis of ZrO2-SiO2 nanopowders by induction plasma nanopowder synthesis technique. Tetraethyl orthosilicate (TEOS) as silicon precursor and zirconium oxynitrate and zirconium ethoxide as zirconium precursors are mixed in ethanol and produce a mixture of tetragonal zirconia and amorphous silica nanoparticles. The use of zirconium ethoxide precursor results in zirconia particles with diameter below 50 nm because of exothermic thermal decomposition of the ethoxide and its high boiling point with respect to solvent, while larger particles are formed when zirconium oxynitrate is employed. The formation temperature of zircon from zirconia and silica oxides is found at 1425 °C. Second, coatings are synthesized in Lu2O3-ZrO2-SiO2 system. After heat treatment, the doping effect of lutetium on zirconia grains totally inhibits the zircon formation. Dense coatings are obtained with the use of zirconium ethoxide because denser particles with a homogeneous diameter distribution constitute the coating.

  15. Nuclear magnetic resonance studies of the solution chemistry of metal complexes. 26. Mixed ligand complexes of cadmium, nitrilotriacetic acid, glutathione, and related ligands.

    Science.gov (United States)

    Kadima, W; Rabenstein, D L

    1990-04-01

    The complexation of glutathione and related ligands by the nitrilotriacetic acid complex of Cd2+ (Cd(NTA)-) has been investigated by 1H NMR as a model for the coordination chemistry of Cd2+ and GSH in biological systems. Related ligands included glycine, glutamic acid, cysteine, N-acetylcysteine, penicillamine, N-acetylpenicillamine, mercaptosuccinic acid, and the S-methyl derivative of glutathione. The nature of the complexes formed was deduced from 1H NMR spectra of Cd(NTA)- and the ligands. Mixed ligand complexes (Cd(NTA)L) and single ligand complexes (CdLx) are formed with the thiol ligands, whereas only mixed ligand complexes form with glycine, glutamic acid and S-methylglutathione. Formation constants of the mixed and the single ligand complexes were determined from NMR data. The results indicate that formation constants for binding of a thiolate donor group by Cd2+, either as the free ion or in a coordinately unsaturated complex, are in the range 10(5)-10(6).

  16. Efficiency of removal of cadmium from aqueous solutions by plant leaves and the effects of interaction of combinations of leaves on their removal efficiency.

    Science.gov (United States)

    Salim, R; Al-Subu, M; Dawod, E

    2008-05-01

    Removal of cadmium from aqueous solutions using 20 species of plant leaves and combinations of these leaves have been studied. Several factors affecting the removal efficiency have been studied. The most efficient types of plant leaves for the removal of cadmium are those of styrax, plum, pomegranate and walnut. The interaction effect of the combined leaf samples on the efficiency of removal of cadmium has been found to be additive in combinations involving styrax plant leaves but seems to be antagonistic in all other combinations. The optimum experimental conditions for removal of cadmium have been found to be at pH 4.1, using high concentrations of naturally dried plant leaves, using ground leaves and to remove cadmium from agitated aqueous solutions. The percentage of metal removed at an initial cadmium concentration of 10mg/l by the most efficient types of leaves have been found to be 85% for styrax leaves, 85% for plum leaves, 80% for pomegranate leaves, 78% for walnut leaves and 77% for meddler leaves. The presence of foreign ions or complexing agents has been found to reduce the efficiency of removal of cadmium by plant leaves. About 80-85% of the cadmium in charged plant leaves has been released under the influence of changing the pH of the solution, addition of competing ions and the addition of EDTA. The results of removal of cadmium by plant leaves have been found to follow the Freundlich adsorption isotherm, first-order reaction with respect to cadmium and to have intra-pore diffusion as the rate-limiting step.

  17. Kitchen chemistry: A scoping review of the diversionary use of pharmaceuticals for non-medicinal use and home production of drug solutions.

    Science.gov (United States)

    Van Hout, Marie Claire

    2014-01-01

    Misuse of pharmaceuticals is of increasing drug policy and public health concern. A scoping review was conducted on the diversionary use of pharmaceuticals for non-medicinal use and home production of drug solutions. The research question was broad: What is known from the existing literature about the diversion of pharmaceuticals for non-medicinal use and for home production of drug solutions? The scoping process centred on the systematic selection, collection, and summarization of extant knowledge within this broad thematic remit. One hundred and thirty-four records were grouped into discrete thematic categories namely: non medicinal use and tampering with pharmaceuticals, oral misuse of codeine cough syrups, homemade drug solutions, and home-produced drug-related harms in the narrative review design. Forms of abuse of codeine cough syrup include mixtures with alcohol or soft drinks ('Purple Drank'), with kratom leaves ('Kratom cocktails'), or chemically altered to extract dextromorphan ('Lemon Drop'). Production of homemade opiates ('Cheornaya', 'Kolyosa', Himiya', 'Braun', 'Krokodil'), methamphetamine ('Vint', 'Pervitin'), methcathinone ('Jeff'), and cathinone ('Boltushka') are described. Displacement patterns between the non-medical use of pharmaceuticals, commercial, and homemade drugs appear dependent on availability of opiates, prescribing practices, supervision of substitution drug dosing, availability of cheap ingredients, policing, and awareness of harms. Adverse health and social consequences relate to the use of unknown and contaminated (end) substances, injecting practices, redosing, medical complications, and death. The review highlights a public health imperative requiring a multidisciplinary approach to quantify potential impact and required integrated policy responses incorporating international regulation, enforcement, health surveillance and service delivery. Copyright © 2014 John Wiley & Sons, Ltd.

  18. The slow birth of green chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Amato, I.

    1993-03-12

    Mainstream chemistry is beginning to look at environmental chemistry as an important solution to environmental problems. This can include research into developing cleaner-burning liquid fuels, cleaning up oil spills, or developing better process methods which engender less pollution, as opposed to previous practices of detecting pollutants without preventing their release to begin with. This article discusses the progress of this chemistry discipline, describes some of the ongoing research, and describes the future for environmental chemistry. An impetus for future growth will be generational change, as young scientists in training are beginning to push faculities into creating programs for environmental chemistry.

  19. Evaluation of Solid-Solution Hardening in Several Binary Alloy Systems Using Diffusion Couples Combined with Nanoindentation

    Science.gov (United States)

    Kadambi, Sourabh B.; Divya, V. D.; Ramamurty, U.

    2017-10-01

    Analysis of solid-solution hardening (SSH) in alloys requires the synthesis of large composition libraries and the measurement of strength or hardness from these compositions. Conventional methods of synthesis and testing, however, are not efficient and high-throughput approaches have been developed in the past. In the present study, we use a high-throughput combinatorial approach to examine SSH at large concentrations in binary alloys of Fe-Ni, Fe-Co, Pt-Ni, Pt-Co, Ni-Co, Ni-Mo, and Co-Mo. The diffusion couple (DC) method is used to generate concentration ( c) gradients and the nanoindentation (NI) technique to measure the hardness ( H) along these gradients. The obtained H -c profiles are analyzed within the framework of the Labusch model of SSH, and the c^{2/3} dependence of H predicted by the model is found to be generally applicable. The SSH behavior obtained using the combinatorial method is found to be largely consistent with that observed in the literature using conventional and DC-NI methods. This study evaluates SSH in Fe-, Ni-, Co-, and Pt-based binary alloys and confirms the applicability of the DC-NI approach for rapidly screening various solute elements for their SSH ability.

  20. Studies of the chemistry of the [Ru(H{sub 2}O)Cl{sub 5}]{sup 2{minus}} form of ruthenium(III) in acetic acid solutions

    Energy Technology Data Exchange (ETDEWEB)

    Buslaeva, T.M.; Rudnitskaya, O.V. [Lomonov State Academy of Fine Chemical Technology, Moscow (Russian Federation); Marov, I.N.; Red`kina, S.N.; Belyaeva, V.K. [Vernadskii Institute of Geochemistry and Analytical Chemistry, Moscow (Russian Federation)

    1995-03-01

    The behavior of the [Ru(H{sub 2}O)Cl{sub 5}]{sup 2{minus}} form of ruthenium(III) in acetic acid solutions is studied for the first time. It is established that, when the solution of the title complex is allowed to stand in 8.5 M CH{sub 3}COOH at 50{degrees}C, it first hydrates with simultaneous substitution of the acetate ions for the water molecules to form the [Ru(H{sub 2}O)Cl{sub 4}(CH{sub 3}COO)]{sup 2{minus}} and/or [RuCl{sub 4}(CH{sub 3}COO){sub 2}]{sup 3{minus}} complexes in addition to [Ru(H{sub 2}O){sub 2}Cl{sub 4}]{sup {minus}}. The two former complexes yield EPR signals with 2.68 and 2.52 g-factors, respectively. It is noted that EPR spectra with g = 2.31, 2.21, 2.09, and 2.05 can belong both to the mono- and polynuclear ruthenium(III) compounds that are formed in reaction of the parent complex with acetic acid. Experimental evidence favoring both currently suggested concepts is presented.

  1. Chemistry of Secondary Metabolites (Production, Properties, Biological Activity, etc.: Solubility Study of the Interaction between Pamam G-3 Dendrimer and 5 Fluorouracil in Aqueous Solution

    Directory of Open Access Journals (Sweden)

    B. PALECZ

    2014-06-01

    Full Text Available Poly(amidoamine dendrimers (PAMAM are polymeric macromolecules that can find their use as carriers of small ligand molecules such as cosmetics and drugs. 5- Fluorouracil is a potent oncological drug, whose usage is limited because of its relatively high toxicity.The surface and internal layer groups in PAMAM dendrimer belonging to the third (G3 generation create an open-type structure, which facilitate small ligand molecules to bind with them.The formation equilibrium of PAMAM G3 dendrimer complex with an oncologic drug such as 5 fluorouracil (FU in water at room temperature was examined. Using the results of the drug solubility in dendrimer solutions, the maximal number of drug molecules in the dendrimer-drug complex was evaluated. Solubility results show that PAMAM G3 dendrimer can transfer tens 5 fluorouracil molecules in aqueous solution.This research work was funded from the Polish budget appropriations for science in the years 2013-2015, project number IP2012 022372.

  2. A new sol-gel processing routine without chelating agents for preparing highly transparent solutions and nanothin films: engineering the role of chemistry to design the process

    Science.gov (United States)

    Ashiri, Rouholah

    2015-01-01

    The great sensitivity of titanium alkoxides to hydrolysis makes their sol-gel transformation very fast and thus difficult to control. A method was proposed to alleviate this drawback. Preparation of highly transparent solutions and nanothin films is another objective of the present research. Employing nanoemulsion method and optimizing the processing conditions, a clear solution of well-dispersed nanosized particles was obtained. With the proposed process BaTiO3 precursor sols and nanothin films with enhanced optical transparency towards the visible were prepared. The optimal formulation of the sol consists of acetic acid, barium acetate, 2-propanol, TTIP and deionized water with 6:1:1:1:150 M ratios, respectively. It was found that the reduction of the temperature in the initial stage of mixing of precursors controls the size of the forming species and accordingly improves the stability and transparency of the sol. The results also showed that the applied modifications and optimizations significantly downsize the particles within the sol to the nanometric scale and accordingly result in a significant improvement in the optical response of the products.

  3. Miniaturizing and automation of free acidity measurements for uranium (VI)-HNO3 solutions: Development of a new sequential injection analysis for a sustainable radio-analytical chemistry.

    Science.gov (United States)

    Néri-Quiroz, José; Canto, Fabrice; Guillerme, Laurent; Couston, Laurent; Magnaldo, Alastair; Dugas, Vincent

    2016-10-01

    A miniaturized and automated approach for the determination of free acidity in solutions containing uranium (VI) is presented. The measurement technique is based on the concept of sequential injection analysis with on-line spectroscopic detection. The proposed methodology relies on the complexation and alkalimetric titration of nitric acid using a pH 5.6 sodium oxalate solution. The titration process is followed by UV/VIS detection at 650nm thanks to addition of Congo red as universal pH indicator. Mixing sequence as well as method validity was investigated by numerical simulation. This new analytical design allows fast (2.3min), reliable and accurate free acidity determination of low volume samples (10µL) containing uranium/[H(+)] moles ratio of 1:3 with relative standard deviation of analytical parameters are important especially in nuclear-related applications to improve laboratory safety, personnel exposure to radioactive samples and to drastically reduce environmental impacts or analytical radioactive waste. Copyright © 2016 Elsevier B.V. All rights reserved.

  4. Redox chemistry of Tc(VII)/Tc(IV) in dilute to concentrated NaCl and MgCl{sub 2} solutions

    Energy Technology Data Exchange (ETDEWEB)

    Yalcintas, Ezgi; Gaona, Xavier; Altmaier, Marcus; Geckeis, Horst [Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen (Germany). Inst. for Nuclear Waste Disposal; Scheinost, Andreas C. [Helmholtz-Zentrum Dresden-Rossendorf, Dresden (Germany). Inst. of Resource Ecology; Rossendorf Beamline (ROBL) at ESRF, Grenoble (France); Kobayashi, Taishi [Kyoto Univ. (Japan). Faculty of Engineering

    2015-05-01

    The redox behaviour of Tc(VII)/Tc(IV) was investigated within the pH{sub c} range 2-14.6 in (0.5 M and 5.0 M) NaCl and (0.25 M, 2.0 M and 4.5 M) MgCl{sub 2} solutions in the presence of different reducing agents (Na{sub 2}S{sub 2}O{sub 4}, Sn(II), Fe(II)/Fe(III), Fe powder) and macroscopic amounts of Fe minerals (magnetite, mackinawite, siderite: S/L = 20-30 g L{sup -1}). In the first group of samples, the decrease of the initial Tc concentration (1 x 10{sup -5} M, as Tc(VII)) indicated the reduction to Tc(IV) according to the chemical reaction TcO{sub 4}{sup -} + 4H{sup +} + 3e{sup -} <=> TcO{sub 2} . 1.6H{sub 2}O(s) + 0.4H{sub 2}O. Redox speciation of Tc in the aqueous phase was further confirmed by solvent extraction. A good agreement is obtained between the experimentally determined Tc redox distribution and thermodynamic calculations based on NEA-TDB (Nuclear Energy Agency, Thermochemical Database) and ionic strength corrections by SIT or Pitzer approaches. These observations indicate that experimental pH{sub c} and E{sub h} values in buffered systems can be considered as reliable parameters to predict the redox behaviour of Tc in dilute to highly concentrated NaCl and MgCl{sub 2} solutions. E{sub h} of the system and aqueous concentration of Tc(IV) in equilibrium with TcO{sub 2} . 1.6H{sub 2}O(s) are strongly affected by elevated ionic strength, especially in the case of 4.5 M MgCl{sub 2} solutions. In such concentrated brines and under alkaline conditions (pH{sub c} = pH{sub max} ∝ 9), kinetics play a relevant role and thermodynamic equilibrium for the system Tc(IV)(aq) <=> Tc(IV)(s) was not attained from oversaturation conditions within the timeframe of this study (395 days). Tc(VII) is reduced to Tc(IV) by magnetite, mackinawite and siderite suspensions at pH{sub c} = 8-9 in concentrated NaCl and MgCl{sub 2} solutions. Sorption is very high in all cases (R{sub d} ≥ 10{sup 3} L kg{sup -1}), although Rd values are significantly lower in 4.5 M MgCl{sub 2

  5. Food carbohydrate chemistry

    National Research Council Canada - National Science Library

    Wrolstad, R. E

    2012-01-01

    .... Now in Food Carbohydrate Chemistry, author Wrolstad emphasizes the application of carbohydrate chemistry to understanding the chemistry, physical and functional properties of food carbohydrates...

  6. Degradation of reactive brilliant red K-2BP in aqueous solution using swirling jet-induced cavitation combined with H2O2.

    Science.gov (United States)

    Wang, Jingang; Wang, Xikui; Guo, Peiquan; Yu, Jiemei

    2011-03-01

    The degradation of reactive brilliant red K-2BP (K-2BP) in aqueous solution by using swirling jet-induced cavitation, ultrasonic cavitation, and swirling jet-induced cavitation combined with H(2)O(2), ultrasonic cavitation combined with H(2)O(2) was investigated. An obvious synergetic effect between hydrodynamic cavitation and H(2)O(2) was found and a variety of reaction parameters were investigated for the degradation of K-2BP. It was found that the degradation of K-2BP by hydrodynamic cavitation combined with H(2)O(2) follows a pseudo-first-order kinetics. Higher temperature of medium, higher-pressure of fluid and higher concentration of H(2)O(2) are favorable for the degradation of K-2BP, and lower medium pH, lower initial dye concentrations also favored K-2BP degradation. The degradation mechanism of reactive brilliant red K-2BP also discussed with the UV-Vis spectra of the dye solution at different degradation time. Copyright © 2010 Elsevier B.V. All rights reserved.

  7. The Influence of Radiation on Pit Solution Chemistry as it Pertains to the Transition from Metastable to Stable Pitting in Steels.

    Energy Technology Data Exchange (ETDEWEB)

    Galuszka-Muga, Barbara

    2005-05-19

    An investigation was undertaken of the effect of gamma radiation on metastable pitting of mild carbon steels immersed in a solution similar to those existing at high level waste (HLW) deposits in the US. The object was to observe the extent to which a dosage rate of 1 Mrad/hour (10 Kgrey/hour) affected measurable electrochemical parameters such as pitting potential, open circuit potential, rate of metastable pitting and repassivation potential. Methods for reliably measuring electrochemical potentials in a high radiation field were developed. Exploratory analyses were made of the ion product release and electrolyte composition change in a confined volume simulating the conditions of a corrosion initiated pit during gamma irradiation. As expected the results indicated that the metastable pitting rate (as well as the general rate of corrosion) was significantly enhanced by a radiation field.

  8. Interpretation of the à ← X[combining tilde] transition of hydrated protons in aqueous solutions observed in the far-UV region with quantum chemical calculations.

    Science.gov (United States)

    Goto, Takeyoshi; Beć, Krzysztof B; Ozaki, Yukihiro

    2017-08-16

    Far-ultraviolet spectra (wavelength: 140-200 nm) of group I, II, and XIII cation nitrate electrolyte aqueous solutions show that the first electronic transition (à ← X[combining tilde]) energies of water hydrating the cations are linearly dependent on the hydration energies of the cations. However, deviations from these linear relations have been observed only for electrolyte solutions of small cations, i.e., H + , Li + , and Be 2+ (T. Goto, A. Ikehata, Y. Morisawa, N. Higashi and Y. Ozaki, Phys. Chem. Chem. Phys., 2012, 14, 8097-8104). In this study, the à ← X[combining tilde] transitions of group I cation-water clusters holding the first and second shell water molecules around the cations (M + (H 2 O) 6 , M + : H + , Li + , Na + , and K + ) were studied with quantum chemical calculations to elucidate the cation size effects on the electronic states of each shell water molecule. The calculation results show that the à ← X[combining tilde] transitions of the small cation clusters, especially H + , are more intensely split than those of the larger cation clusters, because of the difference in the à ← X[combining tilde] transition of each shell and the asymmetric structure of H + (H 2 O) 6 . Specifically, the à ← X[combining tilde] transitions of the first shell water molecules are mostly ascribed to the charge transfer transition of the nonbonding electrons to the central cations, while those of the second shell water molecules are ascribed to the transition to the σ* orbitals of the second shell water molecules. Moreover, the condensed and distorted structure of H + (H 2 O) 6 causes an asymmetrically delocalized electronic distribution in the excited state, as well as the ground state, because the electronic interference from the second shell water molecules weakens the exciton-hole interaction of the first shell. These interpretations based on calculations provide a detailed explanation concerning the substantial blue-shift of the à ← X[combining

  9. Confectionary Chemistry.

    Science.gov (United States)

    Levine, Elise Hilf

    1996-01-01

    Presents activities and demonstrations that enable teachers to use various types of confections as tactile experiences to spark chemistry students' interest and generate enthusiasm for learning. Presents uses of candy in teaching about atomic structure, spontaneous nuclear decay, chemical formulas, fractoluminescence, the effect of a molecular…

  10. Chemistry Notes.

    Science.gov (United States)

    School Science Review, 1983

    1983-01-01

    Presents chemistry experiments, laboratory procedures, demonstrations, and classroom materials/activities. These include: experiments on colloids, processing of uranium ore, action of heat on carbonates; color test for phenols and aromatic amines; solvent properties of non-electrolytes; stereoscopic applications/methods; a valency balance;…

  11. Handbook of relativistic quantum chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Wenjian (ed.) [Peking Univ., Beijing (China). Center for Computational Science and Engineering

    2017-03-01

    This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.

  12. Is fossil cycle chemistry the Cinderella of power plant chemistry?

    Energy Technology Data Exchange (ETDEWEB)

    Bursik, L. [BHT GmbH, Kusterdingen-Wankheim (Germany); Bursik, A. [PowerPlant Chemistry GmbH, Neulussheim (Germany)

    2008-01-15

    A survey of the topics addressed at three major European power plant chemistry conferences has revealed that fossil cycle chemistry, like the neglected stepsister Cinderella, is not getting the attention it deserves. Boiler tube failures are the leading cause of forced outages in the conventional fossil plant utility industry, and heat recovery steam generator tube failures are the major cause of damage in the multiple-pressure combined-cycle plants. While other topics are surely important, more honest and open discussion of chemistry-related problems in fossil cycles is imperative to achieving operational benefits like higher reliability, availability, and efficiency. (orig.)

  13. Composition dependent multiple structural transformations of myoglobin in aqueous ethanol solution: A combined experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, R.; Samajdar, R. N.; Bhattacharyya, Aninda Jiban; Bagchi, B., E-mail: bbagchi@sscu.iisc.ernet.in [Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012 (India)

    2015-07-07

    Experimental studies (circular dichroism and ultra-violet (UV) absorption spectra) and large scale atomistic molecular dynamics simulations (accompanied by order parameter analyses) are combined to establish a number of remarkable (and unforeseen) structural transformations of protein myoglobin in aqueous ethanol mixture at various ethanol concentrations. The following results are particularly striking. (1) Two well-defined structural regimes, one at x{sub EtOH} ∼ 0.05 and the other at x{sub EtOH} ∼ 0.25, characterized by formation of distinct partially folded conformations and separated by a unique partially unfolded intermediate state at x{sub EtOH} ∼ 0.15, are identified. (2) Existence of non-monotonic composition dependence of (i) radius of gyration, (ii) long range contact order, (iii) residue specific solvent accessible surface area of tryptophan, and (iv) circular dichroism spectra and UV-absorption peaks are observed. Interestingly at x{sub EtOH} ∼ 0.15, time averaged value of the contact order parameter of the protein reaches a minimum, implying that this conformational state can be identified as a molten globule state. Multiple structural transformations well known in water-ethanol binary mixture appear to have considerably stronger effects on conformation and dynamics of the protein. We compare the present results with studies in water-dimethyl sulfoxide mixture where also distinct structural transformations are observed along with variation of co-solvent composition.

  14. Composition dependent multiple structural transformations of myoglobin in aqueous ethanol solution: A combined experimental and theoretical study

    Science.gov (United States)

    Ghosh, R.; Samajdar, R. N.; Bhattacharyya, Aninda Jiban; Bagchi, B.

    2015-07-01

    Experimental studies (circular dichroism and ultra-violet (UV) absorption spectra) and large scale atomistic molecular dynamics simulations (accompanied by order parameter analyses) are combined to establish a number of remarkable (and unforeseen) structural transformations of protein myoglobin in aqueous ethanol mixture at various ethanol concentrations. The following results are particularly striking. (1) Two well-defined structural regimes, one at xEtOH ˜ 0.05 and the other at xEtOH ˜ 0.25, characterized by formation of distinct partially folded conformations and separated by a unique partially unfolded intermediate state at xEtOH ˜ 0.15, are identified. (2) Existence of non-monotonic composition dependence of (i) radius of gyration, (ii) long range contact order, (iii) residue specific solvent accessible surface area of tryptophan, and (iv) circular dichroism spectra and UV-absorption peaks are observed. Interestingly at xEtOH ˜ 0.15, time averaged value of the contact order parameter of the protein reaches a minimum, implying that this conformational state can be identified as a molten globule state. Multiple structural transformations well known in water-ethanol binary mixture appear to have considerably stronger effects on conformation and dynamics of the protein. We compare the present results with studies in water-dimethyl sulfoxide mixture where also distinct structural transformations are observed along with variation of co-solvent composition.

  15. Combination of acoustic levitation with small angle scattering techniques and synchrotron radiation circular dichroism. Application to the study of protein solutions.

    Science.gov (United States)

    Cristiglio, Viviana; Grillo, Isabelle; Fomina, Margarita; Wien, Frank; Shalaev, Evgenyi; Novikov, Alexey; Brassamin, Séverine; Réfrégiers, Matthieu; Pérez, Javier; Hennet, Louis

    2017-01-01

    The acoustic levitation technique is a useful sample handling method for small solid and liquids samples, suspended in air by means of an ultrasonic field. This method was previously used at synchrotron sources for studying pharmaceutical liquids and protein solutions using x-ray diffraction and small angle x-ray scattering (SAXS). In this work we combined for the first time this containerless method with small angle neutron scattering (SANS) and synchrotron radiation circular dichroism (SRCD) to study the structural behavior of proteins in solutions during the water evaporation. SANS results are also compared with SAXS experiments. The aggregation behavior of 45μl droplets of lysozyme protein diluted in water was followed during the continuous increase of the sample concentration by evaporating the solvent. The evaporation kinetics was followed at different drying stage by SANS and SAXS with a good data quality. In a prospective work using SRCD, we also studied the evolution of the secondary structure of the myoglobin protein in water solution in the same evaporation conditions. Acoustic levitation was applied for the first time with SANS and the high performances of the used neutron instruments made it possible to monitor fast container-less reactions in situ. A preliminary work using SRCD shows the potentiality of its combination with acoustic levitation for studying the evolution of the protein structure with time. This multi-techniques approach could give novel insights into crystallization and self-assembly phenomena of biological compound with promising potential applications in pharmaceutical, food and cosmetics industry. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazù and Dr. Federica Migliardo. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. Promoting sustainability through green chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Kirchhoff, Mary M. [American Chemical Society, 1155 Sixteenth Street, NW, Washington, DC 20036 (United States)

    2005-06-15

    Green chemistry is an important tool in achieving sustainability. The implementation of green chemistry, the design of chemical products and processes that reduce or eliminate the use and generation of hazardous substances, is essential if the expanding global population is to enjoy an increased standard of living without having a negative impact on the health of the planet. Cleaner technologies will allow the chemical enterprise to provide society with the goods and services on which it depends in an environmentally responsible manner. Green chemistry provides solutions to such global challenges as climate change, sustainable agriculture, energy, toxics in the environment, and the depletion of natural resources. A collaborative effort by industry, academia, and government is needed to promote the adoption of the green chemistry technologies necessary to achieve a sustainable society.

  17. Combined Numerical/Analytical Perturbation Solutions of the Navier-Stokes Equations for Aerodynamic (Ejector Nozzle) Flows

    Science.gov (United States)

    DeChant, Lawrence J.

    1997-01-01

    In spite of the rapid advances in both scalar and parallel computational tools, the large number and breadth of variables involved in aerodynamic systems make the use of parabolized or even boundary layer fluid flow models impractical for both preliminary design and inverse design problems. Given this restriction, we have concluded that reduced or approximate models are an important family of tools for design purposes. This study of a combined perturbation/numerical modeling methodology with an application to ejector-mixer nozzles (shown schematically in the following figure) is nearing completion. The work is being funded by a grant from the NASA Lewis Research Center to Texas A&M University. These ejector-mixer nozzle models are designed to be of use to the High Speed Civil Transport Program and may be adopted by both NASA and industry. A computer code incorporating the ejector-mixer models is under development. This code, the Differential Reduced Ejector/Mixer Analysis (DREA), can be run fast enough to be used as a subroutine or to be called by a design optimization routine. Simplified conservation equations--x-momentum, energy, and mass conservation--are used to define the model. Unlike other preliminary design models, DREA requires minimal empirical input and includes vortical mixing and a fully compressible formulation among other features. DREA is being validated by comparing it with results obtained from open literature and proprietary industry data. Preliminary results for a subsonic ejector and a supersonic ejector are shown. In addition, dedicated experiments have been performed at Texas A&M. These experiments use a hydraulic/gas flow analog to provide information about the inviscid mixing interface structure. Final validation and documentation of this work is expected by May of 1997. However, preliminary versions of DREA can be expected in early 1997. In summary, DREA provides a sufficiently detailed and realistic ejector-mixer nozzle model at a

  18. A combination of "thiol-ene" click chemistry and surface initiated atom transfer radical polymerization: Fabrication of boronic acid functionalized magnetic graphene oxide composite for enrichment of glycoproteins.

    Science.gov (United States)

    Su, Jie; He, Xiwen; Chen, Langxing; Zhang, Yukui

    2018-04-01

    An efficient glycoproteins enrichment platform is one of vital preprocessing steps in biomarker research and in particular glycoproteomics. In this work, a well-defined boronic acid functionalized magnetic graphene oxide nanocomposite (Fe3O4-GO@PAAPBA) was synthesized for the selective enrichment of glycoproteins from complex biological samples via a novel strategy based on the "thiol-ene" click chemistry and surface initiated atom transfer radical polymerization (SI-ATRP). The initiator of ATRP was anchored to the surface of substrate through "thiol-ene" click reaction. The product Fe3O4-GO@PAAPBA was successfully synthesized in following SI-ATRP. The Fe3O4-GO@PAAPBA nanocomposite was characterized by transmission electron microscopy (TEM), Fourier transform-infrared spectroscopy (FTIR), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), vibrating sample magnetometry (VSM) and thermogravimetric analysis. The adsorption capacity of Fe3O4-GO@PAAPBA towards ovalbumin (OVA) and transferrin (Trf) is 471mgg-1 and 450mgg-1, respectively. The nanocomposite also featured good selectivity to glycoproteins in the mixture of glycoproteins and non-glycoproteins at alkaline (pH 9.0) and physiological conditions (pH 7.4). Furthermore, it can be applied to extract glycoproteins directly from egg white samples. These results have indicated that Fe3O4-GO@PAAPBA was a potential affinity material in glycoprotein analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. The effect of sodium hyaluronate–chondroitin sulfate combined solution on cartilage formation in osteochondral defects of the rabbit knee: an experimental study

    Science.gov (United States)

    Tosun, Haci Bayram; Gürger, Murat; Gümüştaş, Seyit Ali; Uludag, Abuzer; Üçer, Özlem; Serbest, Sancar; Çelik, Suat

    2017-01-01

    Objective In focal cartilage lesions, multipotent mesenchymal stem cells in bone marrow are aimed to be moved into the defect area using subchondral drilling or microfracture method. However, repaired tissue insufficiently fills the defect area or cannot meet natural hyaline tissue functions, due to fibrous structure. We investigated the effect of a combined solution of sodium hyaluronate + chondroitin sulfate (HA+CS) administered intra-articularly after subchondral drilling on newly formed cartilage in rabbits with focal osteochondral defects. Materials and methods A total of 32 New Zealand White mature rabbits, whose weights ranged from 2.5 to 3 kg, were randomly divided into four groups. Full-thickness osteochondral defect was formed in the left-knee medial femur condyles of all rabbits. Subchondral drilling was then performed. The following treatment protocol was administered intra-articularly on knee joints on days 7, 14, and 21 after surgery: group 1, 0.3 mL combined solution of HA+CS (20 mg CS combined with 16 mg HA/mL); group 2, 0.3 mL HA (16 mg/mL); group 3, 0.3 mL CS (20 mg/mL); and group 4 (control group), 0.3 mL saline solution. In the sixth week, all animals were killed and then evaluated histopathologically and biochemically. Results There was significant articular cartilage formation in the HA+CS group compared to the HA, CS, and control groups. Hyaline cartilage formation was observed only in the HA+CS group. Cartilage-surface continuity and smoothness were significantly higher in the HA+CS and HA groups compared to the other groups. Normal cartilage mineralization was found to be significantly higher in the HA+CS group compared to the other groups. Increased levels of VEGFA and IL-1β in synovial fluid were observed in the HA+CS group. Conclusion After subchondral drilling, intra-articular HA-CS combination therapy is a good choice to promote better quality new cartilage-tissue formation in the treatment of focal osteochondral defects. PMID

  20. The effect of sodium hyaluronate-chondroitin sulfate combined solution on cartilage formation in osteochondral defects of the rabbit knee: an experimental study.

    Science.gov (United States)

    Tosun, Haci Bayram; Gürger, Murat; Gümüştaş, Seyit Ali; Uludag, Abuzer; Üçer, Özlem; Serbest, Sancar; Çelik, Suat

    2017-01-01

    In focal cartilage lesions, multipotent mesenchymal stem cells in bone marrow are aimed to be moved into the defect area using subchondral drilling or microfracture method. However, repaired tissue insufficiently fills the defect area or cannot meet natural hyaline tissue functions, due to fibrous structure. We investigated the effect of a combined solution of sodium hyaluronate + chondroitin sulfate (HA+CS) administered intra-articularly after subchondral drilling on newly formed cartilage in rabbits with focal osteochondral defects. A total of 32 New Zealand White mature rabbits, whose weights ranged from 2.5 to 3 kg, were randomly divided into four groups. Full-thickness osteochondral defect was formed in the left-knee medial femur condyles of all rabbits. Subchondral drilling was then performed. The following treatment protocol was administered intra-articularly on knee joints on days 7, 14, and 21 after surgery: group 1, 0.3 mL combined solution of HA+CS (20 mg CS combined with 16 mg HA/mL); group 2, 0.3 mL HA (16 mg/mL); group 3, 0.3 mL CS (20 mg/mL); and group 4 (control group), 0.3 mL saline solution. In the sixth week, all animals were killed and then evaluated histopathologically and biochemically. There was significant articular cartilage formation in the HA+CS group compared to the HA, CS, and control groups. Hyaline cartilage formation was observed only in the HA+CS group. Cartilage-surface continuity and smoothness were significantly higher in the HA+CS and HA groups compared to the other groups. Normal cartilage mineralization was found to be significantly higher in the HA+CS group compared to the other groups. Increased levels of VEGFA and IL-1β in synovial fluid were observed in the HA+CS group. After subchondral drilling, intra-articular HA-CS combination therapy is a good choice to promote better quality new cartilage-tissue formation in the treatment of focal osteochondral defects.

  1. Controllable microwave and ultrasonic wave combined synthesis of ZnO micro-/nanostructures in HEPES solution and their shape-dependent photocatalytic activities

    Energy Technology Data Exchange (ETDEWEB)

    Li, Qin; Li, Hui; Wang, Runming; Li, Guangfang; Yang, Hao [Key Laboratory for Green Chemical Process of Ministry of Education and Hubei Novel Reactor and Green Chemical Technology Key Laboratory, Wuhan Institute of Technology, Xiongchu Street, Wuhan 430073 (China); Chen, Rong, E-mail: rchenhku@hotmail.com [Key Laboratory for Green Chemical Process of Ministry of Education and Hubei Novel Reactor and Green Chemical Technology Key Laboratory, Wuhan Institute of Technology, Xiongchu Street, Wuhan 430073 (China); Engineering Research Center of Nano-Geomaterials of Ministry of Education, China University of Geosciences, Lumo Road, Wuhan 430074 (China)

    2013-08-05

    Grahpical abstract: ZnO micro-/nanostructures with controllable size and morphology were successfully synthesized by microwave and ultrasonic wave combined method in HEPES solution, and exhibit shape-dependent photocatalytic activity for MB degradation under UV light irradiation. Highlights: •ZnO micro-/nanostructures were synthesized by combined microwave-ultrasonic wave method. •Morphologies of ZnO micro-/nanostructures could be modulated by varying reaction conditions. •HEPES plays a crucial role in the controllable synthesis of ZnO micro-/nanostructures. •ZnO micro-/nanostructures exhibit shape-dependent photocatalytic activity. •Spindle-like ZnO microstructures show superior photocatalytic activity. -- Abstract: Size- and morphology-controlled zinc oxide (ZnO) micro-/nanostructures have been successfully synthesized via a facile and rapid microwave and ultrasonic wave combined method in HEPES solution (HEPES = 2-[4-(2-hydroxyethyl)-1-piperazinyl]ethanesulfonic acid). The as-prepared ZnO products are characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), selected area electron diffraction (SAED) and UV–vis diffuse reflection spectroscopy (DRS). Various morphologies of ZnO products, including grenade-like, column-like, spindle-like, rod-like, shuttle-like and flower-like micro-/nanostructures are obtained, which are strongly dependent on Zn/HEPES moral ratio, pH value and Zn precursor. It is found that HEPES plays a crucial role in the formation of ZnO micro-/nanostructures with controllable size and morphology. The photocatalytic activities of the prepared ZnO micro-/nanostructures are evaluated by degradation of methylene blue (MB) under UV light irradiation, among which spindle-like ZnO microstructures exhibit superior photocatalytic activity compared with other ZnO products.

  2. The aqueous chemistry of oxides

    CERN Document Server

    Bunker, Bruce C

    2016-01-01

    The Aqueous Chemistry of Oxides is a comprehensive reference volume and special topics textbook that explores all of the major chemical reactions that take place between oxides and aqueous solutions. The book highlights the enormous impact that oxide-water reactions have in advanced technologies, materials science, geochemistry, and environmental science.

  3. Principles of quantum chemistry

    CERN Document Server

    George, David V

    2013-01-01

    Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems.This book describes chemical bonding and its two specific problems - bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum c

  4. Theoretical chemistry periodicities in chemistry and biology

    CERN Document Server

    Eyring, Henry

    1978-01-01

    Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

  5. Chemistry and Art.

    Science.gov (United States)

    Lipscher, Juraj

    2018-02-01

    This review summarizes possibilities of including scientific methods for investigation of art objects into the secondary school chemistry curriculum. We discuss methods such as X-ray radiography, infrared reflectography, neutron activation autoradiography, X-ray fluorescence, and Raman spectroscopy and provide recent examples of their use. The results obtained, especially when combined with modern digital image processing algorithms, are indeed impressive. The second part of the paper is devoted to suggestions for actual use in teaching. The activities in the classroom can be centered around scientific investigation of a single painting, properties and use of a single pigment, or utilizing parallels in the history of Chemistry and history of Art. Finally, scientific methods for detecting art fraud including actual historical examples are especially motivating for the students and various teaching activities can be designed around this aspect.

  6. Bubble and foam chemistry

    CERN Document Server

    Pugh, Robert J

    2016-01-01

    This indispensable guide will equip the reader with a thorough understanding of the field of foaming chemistry. Assuming only basic theoretical background knowledge, the book provides a straightforward introduction to the principles and properties of foams and foaming surfactants. It discusses the key ideas that underpin why foaming occurs, how it can be avoided and how different degrees of antifoaming can be achieved, and covers the latest test methods, including laboratory and industrial developed techniques. Detailing a variety of different kinds of foams, from wet detergents and food foams, to polymeric, material and metal foams, it connects theory to real-world applications and recent developments in foam research. Combining academic and industrial viewpoints, this book is the definitive stand-alone resource for researchers, students and industrialists working on foam technology, colloidal systems in the field of chemical engineering, fluid mechanics, physical chemistry, and applied physics.

  7. Interstellar chemistry

    Science.gov (United States)

    Klemperer, William

    2006-01-01

    In the past half century, radioastronomy has changed our perception and understanding of the universe. In this issue of PNAS, the molecular chemistry directly observed within the galaxy is discussed. For the most part, the description of the molecular transformations requires specific kinetic schemes rather than chemical thermodynamics. Ionization of the very abundant molecular hydrogen and atomic helium followed by their secondary reactions is discussed. The rich variety of organic species observed is a challenge for complete understanding. The role and nature of reactions involving grain surfaces as well as new spectroscopic observations of interstellar and circumstellar regions are topics presented in this special feature. PMID:16894148

  8. REY-Th-U Solute Dynamics in the Critical Zone: Combined Influence of Chemical Weathering, Atmospheric Deposit Leaching, and Vegetation Cycling (Mule Hole Watershed, South India)

    Science.gov (United States)

    Braun, Jean-Jacques; Riotte, Jean; Battacharya, Shrema; Violette, Aurélie; Prunier, Jonathan; Bouvier, Vincent; Candaudap, Frédéric; Maréchal, Jean-Christophe; Ruiz, Laurent; Panda, Smruthi Rekha; Subramanian, S.

    2017-12-01

    The source and proportion of REY, Th, and U exported by groundwater and by the ephemeral stream along with the elemental proportions passing through vegetation have been assessed in the subhumid tropical forested CZO of Mule Hole, Southern India. The study relies on a pluriannual hydrogeochemical monitoring combined with a hydrological model. The significant difference between the soil input (SI) and output (SO) solute fluxes (mmol/km2/yr) of LREE (SI-SO = 13,250-1,500), HREE (1,930-235), Th (64-12), and U (63-25) indicates a strong uptake by roots carried by canopy and forest floor processes. The contribution of atmospheric dust leaching can reach about 60% of LREE and 80% of HREE. At the watershed scale, the U solute flux exported by groundwater (180 mmol/km2/yr) mainly originates from the breakdown of primary U-bearing accessory minerals and dominates by a factor of 25 the stream flux. The precipitation of authigenic U-bearing phases and adsorption onto Fe-oxides and oxyhydroxides play a significant role for limiting the U mobility. In the groundwater, the plagioclase chemical weathering is efficiently traced by the positive Eu-anomaly. The very low (REY) to nil (Th) contents are explained by the precipitation of authigenic phases. In the stream flow, dominated by the overland flow (87% of the yearly stream flow), the solute exports (in mmol/km2/yr) of REY (1,080 for LREE and 160 for HREE) and of Th (14) dominate those by groundwater. Their mobility is enhanced by chelation with organic ligands produced by forest floor and canopy processes.

  9. High-spatial-resolution isotropic three-dimensional fast-recovery fast spin-echo magnetic resonance dacryocystography combined with topical administration of sterile saline solution

    Energy Technology Data Exchange (ETDEWEB)

    Jing, Zhang, E-mail: hbtjzj@yahoo.com.cn [Department of Radiology, Tongji Hospital, Huazhong University of Science and Technology, Wuhan 430030 (China); Lang, Chen, E-mail: langc731@yahoo.com.cn [Department of Radiology, Tongji Hospital, Huazhong University of Science and Technology, Wuhan 430030 (China); Qiu-Xia, Wang, E-mail: guaiqiuqiu1981@163.com [Department of Radiology, Tongji Hospital, Huazhong University of Science and Technology, Wuhan 430030 (China); Rong, Liu, E-mail: rongr007@yahoo.com.cn [Department of Ophthalmology, Tongji Hospital, Huazhong University of Science and Technology, Wuhan 430030 (China); Xin, Luo, E-mail: hoyoho2000@sina.com [Department of Radiology, Tongji Hospital, Huazhong University of Science and Technology, Wuhan 430030 (China); Wen-Zhen, Zhu, E-mail: zhuwenzhen@hotmail.com [Department of Radiology, Tongji Hospital, Huazhong University of Science and Technology, Wuhan 430030 (China); Li-Ming, Xia, E-mail: limingxia@tjh.tjmu.edu.cn [Department of Radiology, Tongji Hospital, Huazhong University of Science and Technology, Wuhan 430030 (China); Jian-Pin, Qi, E-mail: qijp2k01@yahoo.com [Department of Radiology, Tongji Hospital, Huazhong University of Science and Technology, Wuhan 430030 (China); He, Wang, E-mail: he.wang@ge.com [GE Healthcare, 1 Build, 2F C109, 1 Hua TuoRoad, Zhang Jiang Hi-Tech Park, Shanghai 201203 (China)

    2013-09-15

    Objective: This study aims to investigate the clinical performance of three-dimensional (3D) fast-recovery fast spin-echo (FRFSE) magnetic resonance dacryocystography (MRD) with topical administration of sterile saline solution for the assessment of the lacrimal drainage system (LDS). Methods: A total of 13 healthy volunteers underwent both 3D-FRFSE MRD and two-dimensional (2D)-impulse recovery (IR)-single-shot fast spin-echo (SSFSE) MRD after topical administration of sterile saline solution, and 31 patients affected by primary LDS outflow impairment or postsurgical recurrent epiphora underwent 3D-FRFSE MRD and conventional T1- and T2-weighted sequences. All patients underwent lacrimal endoscopy or surgery, which served as a standard of reference for confirming the MRD findings. Results: 3D-FRFSE MRD detected more visualized superior and inferior canaliculi and nasolacrimal duct than 2D-IR-SSFSE MRD. Compared with 2D-IR-SSFSE MRD, 3D-FRFSE MRD showed more visualized segments per LDS, although the difference was not statistically significant. Significant improvements in the inferior canaliculus and nasolacrimal duct visibility grades were achieved using 3D-FRFSE MRD. 3D-FRFSE MRD had 100% sensitivity and 63.6% specificity for detecting LDS obstruction. In 51 out of the 62 LDSs that were assessed, a 90% agreement was noted between the findings of 3D-FRFSE MRD and lacrimal endoscopy in detecting the obstruction level. Conclusion: 3D-FRFSE MRD combined with topical administration of sterile saline solution is a simple and noninvasive method of obtaining detailed morphological and functional information on the LDS. Overall, 3D-FRFSE MRD could be used as a reliable diagnostic method in many patients with epiphora prior to surgery.

  10. A novel signal transduction protein: Combination of solute binding and tandem PAS-like sensor domains in one polypeptide chain: Periplasmic Ligand Binding Protein Dret_0059

    Energy Technology Data Exchange (ETDEWEB)

    Wu, R. [Midwest Center for Structural Genomics, Argonne National Laboratory, Argonne Illinois 60439; Biosciences Division, Argonne National Laboratory, Argonne Illinois 60439; Wilton, R. [Biosciences Division, Argonne National Laboratory, Argonne Illinois 60439; Cuff, M. E. [Midwest Center for Structural Genomics, Argonne National Laboratory, Argonne Illinois 60439; Biosciences Division, Argonne National Laboratory, Argonne Illinois 60439; Structural Biology Center, Argonne National Laboratory, Argonne Illinois 60439; Endres, M. [Midwest Center for Structural Genomics, Argonne National Laboratory, Argonne Illinois 60439; Babnigg, G. [Midwest Center for Structural Genomics, Argonne National Laboratory, Argonne Illinois 60439; Biosciences Division, Argonne National Laboratory, Argonne Illinois 60439; Edirisinghe, J. N. [Mathematics and Computer Science Division, Argonne National Laboratory, Argonne Illinois 60439; Computation Institute, University of Chicago, Chicago Illinois 60637; Henry, C. S. [Mathematics and Computer Science Division, Argonne National Laboratory, Argonne Illinois 60439; Computation Institute, University of Chicago, Chicago Illinois 60637; Joachimiak, A. [Midwest Center for Structural Genomics, Argonne National Laboratory, Argonne Illinois 60439; Biosciences Division, Argonne National Laboratory, Argonne Illinois 60439; Structural Biology Center, Argonne National Laboratory, Argonne Illinois 60439; Department of Biochemistry and Molecular Biology, University of Chicago, Chicago Illinois 60637; Schiffer, M. [Biosciences Division, Argonne National Laboratory, Argonne Illinois 60439; Pokkuluri, P. R. [Biosciences Division, Argonne National Laboratory, Argonne Illinois 60439

    2017-03-06

    We report the structural and biochemical characterization of a novel periplasmic ligand-binding protein, Dret_0059, from Desulfohalobium retbaense DSM 5692, an organism isolated from the Salt Lake Retba in Senegal. The structure of the protein consists of a unique combination of a periplasmic solute binding protein (SBP) domain at the N-terminal and a tandem PAS-like sensor domain at the C-terminal region. SBP domains are found ubiquitously and their best known function is in solute transport across membranes. PAS-like sensor domains are commonly found in signal transduction proteins. These domains are widely observed as parts of many protein architectures and complexes but have not been observed previously within the same polypeptide chain. In the structure of Dret_0059, a ketoleucine moiety is bound to the SBP, whereas a cytosine molecule is bound in the distal PAS-like domain of the tandem PAS-like domain. Differential scanning flourimetry support the binding of ligands observed in the crystal structure. There is significant interaction between the SBP and tandem PAS-like domains, and it is possible that the binding of one ligand could have an effect on the binding of the other. We uncovered three other proteins with this structural architecture in the non-redundant sequence data base, and predict that they too bind the same substrates. The genomic context of this protein did not offer any clues for its function. We did not find any biological process in which the two observed ligands are coupled. The protein Dret_0059 could be involved in either signal transduction or solute transport.

  11. Fabrication of porosity-enhanced MgO/biochar for removal of phosphate from aqueous solution: Application of a novel combined electrochemical modification method.

    Science.gov (United States)

    Jung, Kyung-Won; Ahn, Kyu-Hong

    2016-01-01

    A novel combined electrochemical modification (CEM) method, using a graphite electrode-based electric field and MgCl2 as electrolyte, was newly developed to prepare porosity-enhanced biochar containing periclase (MgO) nanocomposites (PE-MgO/biochar). During the CEM method, the dried marine macroalgae was immersed in the MgCl2 solution, and a voltage of 20V was then applied for 10min prior to pyrolysis. Morphological and chemical analyses results showed that nano-sized MgO particles with a highly crystalline structure were dispersed and enriched on the surface of the PE-MgO/biochar, which enabled higher phosphate adsorption capability. In an adsorption equilibrium test, among various biochars, PE-MgO/biochar exhibited the highest phosphate adsorption capacity from aqueous solution with a Langmuir-Freundlich maximum adsorption capacity as high as 620mg-Pg(-1). It can be concluded that the newly introduced CEM method is a potent additional technique to effectively prepare modified-biochar in terms of a simple and time-saving modification method. Copyright © 2015 Elsevier Ltd. All rights reserved.

  12. Combined effects of solutes and food preservatives on rates of inactivation of and colony formation by heated spores and vegetative cells of molds.

    Science.gov (United States)

    Beuchat, L R

    1981-02-01

    The combined and independent effects of sucrose, sodium chloride, potassium sorbate, and sodium benzoate on heat inactivation of conidia of Aspergillus flavus and Penicillium puberulum, ascospores of Byssochlamys nivea, and vegetative cells of Geotrichum candidum were studied. In addition, the effects of solutes and preservatives on colony formation by unheated and heated conidia of A. flavus were evaluated. Increased concentrations of sucrose were accompanied by increased tolerance to heat by A. flavus, B. nivea, and G. candidum. Low concentrations (3 and 6%) of sodium chloride protected A. flavus and G. candidum, whereas up to 12% sodium chloride protected B. nivea, but had little effect on the heat stability of P. puberulum. Potassium sorbate and sodium benzoate acted synergistically with heat to inactivate all four molds. At the same concentration, the two preservatives had varied degrees of effectiveness on molds and were influenced by the type of solute in the heating menstrua. Heated conidia of A. flavus had increased sensitivity to preservatives and reduced water activity, whether achieved by the presence of sucrose or sodium chloride, thus demonstrating heat-induced injury. At the same concentration, potassium sorbate was clearly more inhibitory than was sodium benzoate to colony formation by A. flavus, and the presence of sucrose and sodium chloride enhanced this inhibition.

  13. [Effect of intermittent rehydration therapy as an oral and enteral rehydration solution, alone or in combination with intravenous administration on intravascular dehydration].

    Science.gov (United States)

    Takehisa, Yozo; Takehisa, Takahiro; Yamato, Kaoru; Kuramoto, Etsuko; Ikawa, Seiichiro

    2012-01-01

    The purpose of this study was to demonstrate the effectiveness of intermittent fluid infusion (intermittent rehydration therapy) to dehydrated elderly patients and the efficacy of Heisei Solution Water (HSW), an oral and enteral rehydration solution developed by our group. We enrolled 375 elderly patients with suspected dehydration from among 1,921 patients of our hospital and 13 affiliated hospitals. A total of 36 of 375 patients received intermittent rehydration therapy. These patients were then divided into 3 groups according to the method of administration: (1) oral and enteral administration (n=16), (2) intravenous administration only (n=10) and (3) combined oral, enteral and intravenous administration (n=10). We then compared blood urea nitrogen/creatinine (BUN/Cr) ratios among the 3 groups. BUN/Cr ratios were improved in all groups, but there was no statistically significant difference in the degree of improvement of BUN/Cr ratios among the 3 groups. Intermittent rehydration therapy is a highly effective way to manage dehydration. The intermittent oral and enteral administration of HSW demonstrated the same effectiveness as other forms of administration.

  14. In situ characterization of uranium and americium oxide solid solution formation for CRMP process: first combination of in situ XRD and XANES measurements.

    Science.gov (United States)

    Caisso, Marie; Picart, Sébastien; Belin, Renaud C; Lebreton, Florent; Martin, Philippe M; Dardenne, Kathy; Rothe, Jörg; Neuville, Daniel R; Delahaye, Thibaud; Ayral, André

    2015-04-14

    Transmutation of americium in heterogeneous mode through the use of U1-xAmxO2±δ ceramic pellets, also known as Americium Bearing Blankets (AmBB), has become a major research axis. Nevertheless, in order to consider future large-scale deployment, the processes involved in AmBB fabrication have to minimize fine particle dissemination, due to the presence of americium, which considerably increases the risk of contamination. New synthesis routes avoiding the use of pulverulent precursors are thus currently under development, such as the Calcined Resin Microsphere Pelletization (CRMP) process. It is based on the use of weak-acid resin (WAR) microspheres as precursors, loaded with actinide cations. After two specific calcinations under controlled atmospheres, resin microspheres are converted into oxide microspheres composed of a monophasic U1-xAmxO2±δ phase. Understanding the different mechanisms during thermal conversion, that lead to the release of organic matter and the formation of a solid solution, appear essential. By combining in situ techniques such as XRD and XAS, it has become possible to identify the key temperatures for oxide formation, and the corresponding oxidation states taken by uranium and americium during mineralization. This paper thus presents the first results on the mineralization of (U,Am) loaded resin microspheres into a solid solution, through in situ XAS analysis correlated with HT-XRD.

  15. Biomechanical evaluation of a novel Limb Prosthesis Osseointegrated Fixation System designed to combine the advantages of interference-fit and threaded solutions.

    Science.gov (United States)

    Prochor, Piotr; Piszczatowski, Szczepan; Sajewicz, Eugeniusz

    2016-01-01

    The study was aimed at biomechanical evaluation of a novel Limb Prosthesis Osseointegrated Fixation System (LPOFS) designed to combine the advantages of interference-fit and threaded solutions. Three cases, the LPOFS (designed), the OPRA (threaded) and the ITAP (interference-fit) implants were studied. Von-Mises stresses in bone patterns and maximal values generated while axial loading on an implant placed in bone and the force reaction values in contact elements while extracting an implant were analysed. Primary and fully osteointegrated connections were considered. The results obtained for primary connection indicate more effective anchoring of the OPRA, however the LPOFS provides more appropriate stress distribution (lower stress-shielding, no overloading) in bone. In the case of fully osteointegrated connection the LPOFSs kept the most favourable stress distribution in cortical bone which is the most important long-term feature of the implant usage and bone remodelling. Moreover, in fully bound connection its anchoring elements resist extracting attempts more than the ITAP and the OPRA. The results obtained allow us to conclude that in the case of features under study the LPOFS is a more functional solution to direct skeletal attachment of limb prosthesis than the referential implants during short and long-term use.

  16. Purification and identification of O-GlcNAc-modified peptides using phosphate-based alkyne CLICK chemistry in combination with titanium dioxide chromatography and mass spectrometry

    DEFF Research Database (Denmark)

    Parker, Benjamin L; Gupta, Pankaj; Cordwell, Stuart

    2011-01-01

    -containing peptides were enriched using titanium dioxide chromatography. Modified peptides were analyzed using a combination of higher energy collision dissociation for identification and electron transfer dissociation to localize the site of O-GlcNAc attachment. The enrichment method was developed...... and optimized using an alpha-crystallin standard protein and then applied to a soluble protein preparation of mouse brain tissue and a nuclear preparation generated from HeLa cells. A total of 42 unique O-GlcNAcylated peptides were identified, including 7 novel O-GlcNAc sites....

  17. Application of mixed-mode, solid-phase extraction in environmental and clinical chemistry. Combining hydrogen-bonding, cation-exchange and Van der Waals interactions

    Science.gov (United States)

    Mills, M.S.; Thurman, E.M.; Pedersen, M.J.

    1993-01-01

    Silica- and styrene-divinylbenzene-based mixed-mode resins that contain C8, C18 and sulphonated cation-exchange groups were compared for their efficiency in isolation of neutral triazine compounds from water and of the basic drug, benzoylecgonine, from urine. The triazine compounds were isolated by a combination of Van der Waals and hydrogen-bonding interactions, and benzoylecgonine was isolated by Van der Waals interactions and cation exchange. All analytes were eluted with a polar organic solvent contaning 2% ammonium hydroxide. Larger recoveries (95%) were achieved on copolymerized mixed-mode resins where C18 and sulfonic acid are in closer proximity than on 'blended' mixed-mode resins (60-70% recovery).

  18. Controlling Chemistry in Dynamic Nanoscale Systems

    DEFF Research Database (Denmark)

    Jesorka, Aldo; Lizana, Ludvig; Konkoli, Zoran

    2011-01-01

    Spatial organization and shape dynamics are inherent properties of biological cells and cell interiors. There are strong indications that these features are important for the in vivo control of reaction parameters in biochemical transformations. Nanofluidic model devices founded on surfactant...... systems, such as phospholipids or phospholipid mixtures, that can be assembled and manipulated through a combination of self-assembly and forced shape transformations, offer numerous practical benefits since they closely resemble their biological counterparts both in function and in structure. To date...... of the concept. Controlled release of chol-DNA molecules from SU-8 surfaces gives the possibility to dynamically change surface and/or solution properties in micro and nanoreactor applications, opening access to stable 2D chemistry on surface-based devices with potential for easy interfacing with conventional...

  19. Probing the influence of X-rays on aqueous copper solutions using time-resolved in situ combined video/X-ray absorption near-edge/ultraviolet-visible spectroscopy

    NARCIS (Netherlands)

    Mesu, J. Gerbrand; Beale, Andrew M.|info:eu-repo/dai/nl/325802068; de Groot, Frank M. F.|info:eu-repo/dai/nl/08747610X; Weckhuysen, Bert M.|info:eu-repo/dai/nl/285484397

    2006-01-01

    Time-resolved in situ video monitoring and ultraviolet-visible spectroscopy in combination with X-ray absorption near-edge spectroscopy (XANES) have been used for the first time in a combined manner to study the effect of synchrotron radiation on a series of homogeneous aqueous copper solutions in a

  20. Combustion chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Brown, N.J. [Lawrence Berkeley Laboratory, CA (United States)

    1993-12-01

    This research is concerned with the development and use of sensitivity analysis tools to probe the response of dependent variables to model input variables. Sensitivity analysis is important at all levels of combustion modeling. This group`s research continues to be focused on elucidating the interrelationship between features in the underlying potential energy surface (obtained from ab initio quantum chemistry calculations) and their responses in the quantum dynamics, e.g., reactive transition probabilities, cross sections, and thermal rate coefficients. The goals of this research are: (i) to provide feedback information to quantum chemists in their potential surface refinement efforts, and (ii) to gain a better understanding of how various regions in the potential influence the dynamics. These investigations are carried out with the methodology of quantum functional sensitivity analysis (QFSA).

  1. Avaliação físico-química de goiabas desidratadas osmoticamente em diferentes soluções Phisical-chemistry evaluate of guava osmostic dehidration in solutions different

    Directory of Open Access Journals (Sweden)

    Kelen Cristina dos Reis

    2007-06-01

    Full Text Available Com o presente trabalho, objetivou-se avaliar o efeito do ácido ascórbico, do lactato de cálcio e do branqueamento na qualidade da goiaba desidratada osmoticamente através de análises físico-químicas. O tratamento com xarope de sacarose e lactato de cálcio obteve produto com maior pH não apresentando diferença significativa na textura do produto em relação ao tratamento apenas com xarope de sacarose. A imersão das amostras em solução osmótica aumentou os valores de sólidos solúveis e reduziu em média 10% a umidade das amostras. Nos frutos em que foi realizado o branqueamento antes da imersão na solução osmótica observaram-se menores valores de pH, acidez titulável e de textura em relação ao tratamento apenas com o xarope de sacarose. Os frutos controle apresentaram tonalidade de luz mais intensa comparado aos outros tratamentos.The present research had the purpose to evaluate the effect of ascorbic acid, calcium lactate and blanching in the quality of guava osmotic dehydrated through analyses physical-chemistry. The treatment with sucrose syrup and calcium lactate obtained product with larger pH not presenting significant difference in the texture of product in relation to the treatment just with sucrose syrup. The osmotic solution increases the solid soluble value and reduced 10% the humidity of the samples.The fruits blanching shown the smaller value for pH, acidity titratable and texture in relation to the treatment only sucrose syrup. The fruits control presented tonality more intense of light compared to other treatments.

  2. Immobilization chemistries.

    Science.gov (United States)

    Todt, Sascha; Blohm, Dietmar H

    2009-01-01

    Among the parameters which influence the success of a microarray experiment, the attachment of the nucleic acid captures to the support surface plays a decisive role.This article attempts to review the main concepts and ideas of the multiple variants which exist in terms of the immobilization chemistries used in nucleic acid microarray technology. Starting from the attachment of unmodified nucleic acids to modified glass slides by adsorption, further strategies for the coupling of nucleic acid capture molecules to a variety of support materials are surveyed with a focus on the reactive groups involved in the respective process.After a brief introduction, an overview is given about microarray substrates with special emphasis on the approaches used for the activation of these - usually chemically inert - materials. In the next sections strategies for the "undefined" and "defined" immobilization of captures on the substrates are described. While the latter approach tries to accomplish the coupling via a defined reactive moiety of the molecule to be immobilized, the former mentioned techniques involve multiply occurring reactive groups in the capture.The article finishes with an example for microarray manufacture, the production of aminopropyltriethoxysilane (APTES) functionalized glass substrates to which PDITC homobifunctional linker molecules are coupled; on their part providing reactive functional groups for the covalent immobilization of pre-synthesized, amino-modified oligonucleotides.This survey does not seek to be comprehensive rather it tries to present and provide key examples for the basic techniques, and to enable orientation if more detailed studies are needed. This review should not be considered as a guide to how to use the different chemistries described, but instead as a presentation of various principles and approaches applied in the still evolving field of nucleic acid microarray technology.

  3. Is the combination of trueness and precision in one expression meaningful? On the use of total error and uncertainty in clinical chemistry.

    Science.gov (United States)

    Kallner, Anders

    2016-08-01

    The performance of all measurement procedures used in routine clinical laboratories shall be verified; a minimum is to verify the precision and trueness of the results. This is well established and adequate recommendations and procedures are available. Conveying this information in a form that is adequate and understandable for the practical end-user in the health care sector is still a much debated issue. By tradition, since several decades, the "total error" (TE) is presented, a quantity that is the linear sum of an imprecision and bias. Since any combination of the two can yield the same TE it may not be very helpful in finding and correcting a root-cause for an unacceptable value. Also, an acceptable TE may hide an unacceptable level of its constituents. An alternative is the measurement uncertainty (MU), which is recommended by accreditation and standardizing bodies The MU separates the imprecision and bias and expresses an interval around a best estimate within which the true value is expected with a certain probability. We describe the reporting the best estimate of a measurement result and describe how the uncertainty of the result, can be calculated, using simple custom-made software.

  4. Public perception of chemistry

    OpenAIRE

    Stražar, Alenka

    2015-01-01

    The thesis deals with the perception of chemistry among the public, which reflects the stereotypes that people have about chemistry. It presents the existing classification of stereotypes about chemistry and their upgrade. An analysis of movies that reflect the existing perception of chemistry in the public is written. Literature on selected aspects of the application of chemistry in movies is collected and analyzed. A qualification of perception of chemistry in the movies is presented based ...

  5. Basic Chemistry for the Cement Industry.

    Science.gov (United States)

    Turner, Mason

    This combined student workbook and instructor's guide contains nine units for inplant classes on basic chemistry for employees in the cement industry. The nine units cover the following topics: chemical basics; measurement; history of cement; atoms; bonding and chemical formulas; solids, liquids, and gases; chemistry of Portland cement…

  6. USSR Report Chemistry

    National Research Council Canada - National Science Library

    1986-01-01

    Contents: Adsorption, Chemistry,Alkaloids, Analytical Chemistry, Catalysis,Chemical Industry,,Coal Gasification, Combustion, Electrochemistry,Explosives and Explosions, Fertilizers, Free Radicals, Inorganic...

  7. Science Update: Inorganic Chemistry.

    Science.gov (United States)

    Rawls, Rebecca

    1981-01-01

    Describes areas of inorganic chemistry which have changed dramatically in the past year or two, including photochemistry, electrochemistry, organometallic complexes, inorganic reaction theory, and solid state chemistry. (DS)

  8. Problems in structural inorganic chemistry

    CERN Document Server

    Li, Wai-Kee; Mak, Thomas Chung Wai; Mak, Kendrew Kin Wah

    2013-01-01

    This book consists of over 300 problems (and their solutions) in structural inorganic chemistry at the senior undergraduate and beginning graduate level. The topics covered comprise Atomic and Molecular Electronic States, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, and Crystal Structure. The central theme running through these topics is symmetry, molecular or crystalline. The problems collected in this volume originate in examination papers and take-home assignments that have been part of the teaching of the book's two senior authors' at The Chinese University of Hong Kong over the past four decades. The authors' courses include Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, X-Ray Crystallography, etc. The problems have been tested by generations of students taking these courses.

  9. Time-lapse resistivity measurements combined with soil water sampling to characterize solute movement in the unsaturated zone at Oslo airport, Gardermoen

    Science.gov (United States)

    Bloem, E.; French, H. K.; Binley, A.; Schotanus, D.; Eggen, G.

    2010-12-01

    out during the monitoring period. We present a selection of results from the infiltration experiments and combination of measurement techniques and illustrate the potential strength of geophysics for mapping the impacts of soil heterogeneity on solute transport.

  10. On an Approximate Solution Method for the Problem of Surface and Groundwater Combined Movement with Exact Approximation on the Section Line

    Directory of Open Access Journals (Sweden)

    L.L. Glazyrina

    2016-12-01

    Full Text Available In this paper, the initial-boundary problem for two nonlinear parabolic combined equations has been considered. One of the equations is set on the bounded domain Ω from R2, another equation is set along the curve lying in Ω. Both of the equations are parabolic equations with double degeneration. The degeneration can be present at the space operator. Furthermore, the nonlinear function which is under the sign of partial derivative with respect to the variable t, can be bound to zero. This problem has an applied character: such structure is needed to describe the process of surface and ground water combined movement. In this case, the desired function determines the level of water above the given impenetrable bottom, the section simulates the riverbed. The Bussinesk equation has been used for mathematical description of the groundwater filtration process in the domain Ω; a diffusion analogue of the Saint-Venant's system has been used on the section for description of the process of water level change in the open channel. Earlier, the authors proved the theorems of generalized solution existence and uniqueness for the considered problem from the functions classes which are called strengthened Sobolev spaces in the literature. To obtain these results, we used the technique which was created by the German mathematicians (H.W. Alt, S. Luckhaus, F. Otto to establish the correctness of the problems with a double degeneration. In this paper, we have proposed and investigated an approximate solution method for the above-stated problem. This method has been constructed using semidiscretization with respect to the variable t and the finite element method for space variables. Triangulation of the domain has been accomplished by triangles. The mesh has been set on the section line. On each segment of the line section lying between the nearby mesh points, on both side of this segment we have constructed the triangles with a common side which matches with

  11. Electron Driven Chemistry In Microreactors

    NARCIS (Netherlands)

    Agiral, A.

    2009-01-01

    This thesis describes the development of novel process windows by the combination of atmospheric pressure plasmas with microreaction technology. In the first chapter, recent literature on microreactor technology and non-equilibirum microplasma chemistry is discussed. The focus is on microplasmas in

  12. Detonation capturing for stiff combustion chemistry

    NARCIS (Netherlands)

    Berkenbosch, A.C.; Kaasschieter, E.F.; Klein, R.

    1998-01-01

    This paper contributes to the topic of unphysical one-cell-per-time-step travelling combustion wave solutions in numerical computations of detonation waves in the presence of stiff chemical source terms. These false weak detonation solutions appear when a gas-dynamics-chemistry operator-splitting

  13. Patterns in clinical chemistry requests

    OpenAIRE

    Hemel, Jan B.; Hindriks, Frans R.; van der Voet, Hilko; Rijnveld, Leo R.

    1989-01-01

    For each patient sample that is presented to the clinical chemistry laboratory a combination of various tests can be requested. This combination or profile will depend on the condition of the patient, and hence also on the requesting hospital department. Several techniques were applied to detect and describe patterns in tests requested by the cardiology, hepatology and nephrology sections of the out-patient's Department for Internal Medicine. Comparison of the frequencies of ordering the test...

  14. Drastic Compensation of Electronic and Solvation Effects on ATP Hydrolysis Revealed through Large-Scale QM/MM Simulations Combined with a Theory of Solutions.

    Science.gov (United States)

    Takahashi, Hideaki; Umino, Satoru; Miki, Yuji; Ishizuka, Ryosuke; Maeda, Shu; Morita, Akihiro; Suzuki, Makoto; Matubayasi, Nobuyuki

    2017-03-16

    Hydrolysis of adenosine triphosphate (ATP) is the "energy source" for a variety of biochemical processes. In the present work, we address key features of ATP hydrolysis: the relatively moderate value (about -10 kcal/mol) of the standard free energy, ΔGhyd, of reaction and the insensitivity of ΔGhyd to the number of excess electrons on ATP. We conducted quantum mechanical/molecular mechanical simulation combined with the energy-representation theory of solutions to analyze the electronic-state and solvation contributions to ΔGhyd. It was revealed that the electronic-state contribution in ΔGhyd is largely negative (favorable) upon hydrolysis, due to the reduction of electrostatic repulsion accompanying the breakage of the P-O bond. In contrast, the solvation effect was found to be strongly more favorable on the reactant side. Thus, we showed that a drastic compensation of the two opposite effects takes place, leading to the modest value of ΔGhyd at each number of excess electrons examined. The computational analyses were also conducted for pyrophosphate ions (PPi), and the parallelism between the ATP and PPi hydrolyses was confirmed. Classical molecular dynamics simulation was further carried out to discuss the effect of the solvent environment; the insensitivity of ΔGhyd to the number of excess electrons was seen to hold in solvent water and ethanol.

  15. Removal of blue cat 41 dye from aqueous solutions with ZnO nanoparticles in combination with US and US-H2O2 advanced oxidation processes

    Directory of Open Access Journals (Sweden)

    Sohrab Golmohammadi

    2016-06-01

    Full Text Available Background: The purpose of the present study was to assess the efficiency of ultrasound/hydrogen peroxide processes and ultrasound/hydrogen peroxide/ZnO nanoparticles in the removal of blue cat 41 dye from aqueous solutions. Methods: ZnO nanoparticles were prepared using the hydrothermal method. Variables including pH, concentration of ZnO nanoparticles, initial dye concentration, concentration of hydrogen peroxide, and contact time were investigated. Results: H 2O2 alone is not effective in dye removal. In conditions of H2O2= 20 mg/L and US= 30 kHz, removal efficiency rates of 6.5%, 23.5%, 30%, 51.8%, and 55%, respectively, were obtained. The maximum removal efficiency rate was obtained at the nanoparticle concentration of 3 g/l. Also, removal efficiency was reduced when the initial dye concentration was increased. Conclusion: The combination of nanoparticles and US and H2O2 is very effective in removing blue cat 41 dye. As a result, photo catalytic processes can be considered to effectively remove environmental pollutants.

  16. Comparative Study of the Preparation of Reducing Sugars Hydrolyzed from High-Lignin Lignocellulose Pretreated with Ionic Liquid, Alkaline Solution and Their Combination

    Directory of Open Access Journals (Sweden)

    Hanny F. Sangian

    2015-05-01

    Full Text Available The ionicliquid [MMIM][DMP] was synthesized from the reactants methyl imidazole [MIM] and trimethylphosphate [TMP] and verified using 1HNMR and FTIR. Coconut coir dust was pretreated with a 1% alkaline solution.Its crystalline structure increased significantly due to the dissolution of lignin and hemicelluloses under alkaline conditions, exposing the cellulose. After NaOH and IL were employed, the XRD showed that peak (002 decreased significantly and peak (101 almost vanished. This significant decrease in crystallinity was related to the alteration of the substrate from the cellulose I structure to the cellulose II structure. The pretreated substrates were hydrolyzed to convert them to reducing sugars by pure cellulase and xylanase,and the reaction was conducted at 60°C, pH 3, for 12 or 48 hours. The yields of sugar hydrolyzed from untreated and NaOH-pretreated substrates were 0.07 and 0.12 g sugar/g lignocellulose, respectively. Pretreatment with IL or the combination of NaOH+IL resulted in yields of reducing sugars of 0.11 and 0.13 g/g, respectively. These findings showed that IL pretreatment of the high-lignin lignocellulose is a new prospect for the economical manufacture of reducing sugars and bioethanol in the coming years.

  17. Similarity Solution for Combined Free-Forced Convection Past a Vertical Porous Plate in a Porous Medium with a Convective Surface Boundary Condition

    Directory of Open Access Journals (Sweden)

    Garg P.

    2016-12-01

    Full Text Available This paper studies the mathematical implications of the two dimensional viscous steady laminar combined free-forced convective flow of an incompressible fluid over a semi infinite fixed vertical porous plate embedded in a porous medium. It is assumed that the left surface of the plate is heated by convection from a hot fluid which is at a temperature higher than the temperature of the fluid on the right surface of the vertical plate. To achieve numerical consistency for the problem under consideration, the governing non linear partial differential equations are first transformed into a system of ordinary differential equations using a similarity variable and then solved numerically under conditions admitting similarity solutions. The effects of the physical parameters of both the incompressible fluid and the vertical plate on the dimensionless velocity and temperature profiles are studied and analysed and the results are depicted both graphically and in a tabular form. Finally, algebraic expressions and the numerical values are obtained for the local skin-friction coefficient and the local Nusselt number.

  18. Residue Specific Interaction of an Unfolded Protein with Solvents in Mixed Water-Ethanol Solutions: A Combined Molecular Dynamics and ONIOM Study.

    Science.gov (United States)

    Mohanta, Dayanidhi; Santra, Santanu; Reddy, G Naaresh; Giri, Santanab; Jana, Madhurima

    2017-08-17

    The molecular mechanism of ethanol governed unfolding of an enzymatic protein, chymotrypsin inhibitor 2 (CI2), in water-ethanol mixed solutions has been studied by using combined molecular dynamics simulations and ONIOM study. The residue specific solvation of the unfolded protein and the interactions between the individual amino acid residues of the protein with ethanol as well as water have been investigated. The results are compared with that obtained from the folded state of the protein. Further, emphasis has been given to explore the residue's preferential site of attraction toward the nature of the solvents. The heterogeneous structuring of water and ethanol around the hydrophobic and hydrophilic surfaces of the protein is found to correlate well with their available surface areas to the solvents. Both hydrophobic and hydrophilic interactions are found to have important contributions in rupturing protein's secondary structural segments. Further, residue-water as well as residue-ethanol binding energies show significant involvement of the hydrogen bonding environment in the unfolding process; particularly, residue-water hydrogen bonds are found to play an indispensable role.

  19. Presidential Green Chemistry Challenge: 2004 Academic Award

    Science.gov (United States)

    Presidential Green Chemistry Challenge 2004 award winners, Professors Charles A. Eckert and Charles L. Liotta, use supercritical CO2 as a solvent to combine reactions and separations, improve efficiency, and reduce waste.

  20. Mars aqueous chemistry experiment

    Science.gov (United States)

    Clark, Benton C.; Mason, Larry W.

    1993-01-01

    The Mars Aqueous Chemistry Experiment (MACE) is designed to conduct a variety of measurements on regolith samples, encompassing mineral phase analyses, chemical interactions with H2O, and physical properties determinations. From these data, much can be learned or inferred regarding the past weathering environment, the contemporaneous soil micro-environments, and the general chemical and physical state of the Martian regolith. By analyzing both soil and duricrust samples, the nature of the latter may become more apparent. Sites may be characterized for comparative purposes and criteria could be set for selection of high priority materials on future sample return missions. Progress for the first year MACE PIDDP is reported in two major areas of effort: (1) fluids handling concepts, definition, and breadboard fabrication and (2) aqueous chemistry ion sensing technology and test facility integration. A fluids handling breadboard was designed, fabricated, and tested at Mars ambient pressure. The breadboard allows fluid manipulation scenarios to be tested under the reduced pressure conditions expected in the Martian atmosphere in order to validate valve operations, orchestrate analysis sequences, investigate sealing integrity, and to demonstrate efficacy of the fluid handling concept. Additional fluid manipulation concepts have also been developed based on updated MESUR spacecraft definition. The Mars Aqueous Chemistry Experiment Ion Selective Electrode (ISE) facility was designed as a test bed to develop a multifunction interface for measurements of chemical ion concentrations in aqueous solution. The interface allows acquisition of real time data concerning the kinetics and heats of salt dissolution, and transient response to calibration and solubility events. An array of ion selective electrodes has been interfaced and preliminary calibration studies performed.

  1. SET-RAFT Polymerization of Progargyl Methacrylate and a One-Pot/One-Step Preparation of Side-chain Functionalized Polymers via Combination of SET-RAFT and Click Chemistry.

    Science.gov (United States)

    Zhang, Weidong; Zhang, Wei; Zhang, Zhengbiao; Zhu, Jian; Zhu, Xiulin

    2010-08-03

    A clickable alkyne monomer, PgMA, was successfully polymerized in a well-controlled manner via single electron transfer initiation and propagation through the radical addition fragmentation chain transfer (SET-RAFT) method. The living nature of the polymerization was confirmed by the first-order kinetic plots, the linear relationships between molecular weights and the monomer conversions while keeping relatively narrow $\\overline M _{\\rm w} /\\overline M _{\\rm n}$ (≤1.55), and the successful chain-extension with MMA. The better controllability of SET-RAFT than other CRP methods is attributed to the less competitive termination in view of the presence of the CTA as well as the Cu(II) that is generated in situ. Moreover, a one-pot/one-step technique combining SET-RAFT and "click chemistry" methods has been successfully employed to prepare the side-chain functionalized polymers. Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Chemistry in Our Life

    Indian Academy of Sciences (India)

    IAS Admin

    toothpaste, soaps and cosmetics, (7) plastics and polymers, (8) chemistry in health and disease, (9) chemistry of building, (10) fire chemistry and (11) chemistry of electricity. To write on these topics at a popular level for lay persons, without bringing in chemical for- mulas, structures or equations, is extremely difficult.

  3. What History Tells Us about the Distinct Nature of Chemistry.

    Science.gov (United States)

    Chang, Hasok

    2018-01-08

    Attention to the history of chemistry can help us recognise the characteristics of chemistry that have helped to maintain it as a separate scientific discipline with a unique identity. Three such features are highlighted in this paper. First, chemistry has maintained a distinct type of theoretical thinking, independent from that of physics even in the era of quantum chemistry. Second, chemical research has always been shaped by its ineliminable practical relevance and usefulness. Third, the lived experience of chemistry, spanning the laboratory, the classroom and everyday life, is distinctive in its multidimensional sensuousness. Furthermore, I argue that the combination of these three features makes chemistry an exemplary science.

  4. On the stability of nonisothermal Bonnor-Ebert spheres. III. The role of chemistry in core stabilization

    Science.gov (United States)

    Sipilä, O.; Caselli, P.; Juvela, M.

    2017-05-01

    Aims: We investigate the effect of chemistry on the stability of starless cores against gravitational collapse. Methods: We combined chemical and radiative transfer simulations in the context of a modified Bonnor-Ebert sphere to model the effect of chemistry on the gas temperature, and study the effect of temperature changes on core stability. Results: We find that chemistry has in general very little effect on the nondimensional radius ξout, which parametrizes the core stability. Cores that are initially stable or unstable tend to stay near their initial states, in terms of stability (i.e., ξout const.), as the chemistry develops. This result is independent of the initial conditions. We can however find solutions where ξout decreases at late times (t ≳ 106 yr), which correspond to increased stabilization caused by the chemistry. Even though the core stability is unchanged by the chemistry in most of the models considered here, we cannot rule out the possibility that a core can evolve from an unstable to a stable state owing to chemical evolution. The reverse case, where an initially stable core becomes ultimately unstable, seems highly unlikely. Conclusions: Our results indicate that chemistry should be properly accounted for in studies of star-forming regions, and that further investigations of core stability especially with hydrodynamical models are warranted.

  5. Advances in analytical chemistry

    Science.gov (United States)

    Arendale, W. F.; Congo, Richard T.; Nielsen, Bruce J.

    1991-01-01

    Implementation of computer programs based on multivariate statistical algorithms makes possible obtaining reliable information from long data vectors that contain large amounts of extraneous information, for example, noise and/or analytes that we do not wish to control. Three examples are described. Each of these applications requires the use of techniques characteristic of modern analytical chemistry. The first example, using a quantitative or analytical model, describes the determination of the acid dissociation constant for 2,2'-pyridyl thiophene using archived data. The second example describes an investigation to determine the active biocidal species of iodine in aqueous solutions. The third example is taken from a research program directed toward advanced fiber-optic chemical sensors. The second and third examples require heuristic or empirical models.

  6. Creative solutions to extraordinary challenges in clinical trials: methodology of a phase III trial of azithromycin and chloroquine fixed-dose combination in pregnant women in Africa.

    Science.gov (United States)

    Chandra, Richa S; Orazem, John; Ubben, David; Duparc, Stephan; Robbins, Jeffery; Vandenbroucke, Pol

    2013-04-11

    Malaria in pregnancy is one of the most common preventable causes of maternal and neonatal morbidity and mortality in sub-Saharan Africa. To prevent its adverse effects, such as maternal anaemia, placental parasitaemia and low birth weight (LBW) neonates, the World Health Organization recommends effective malaria case management, use of insecticide-treated bed nets and intermittent preventive therapy in pregnancy (IPTp). Sulphadoxine-pyrimethamine (SP) has been the standard for IPTp in several countries, but parasite resistance to SP is growing. Therefore, new IPTp therapies are urgently needed. One candidate being evaluated for IPTp is a fixed-dose combination of azithromycin and chloroquine (AZCQ). This paper describes the challenges and the innovative solutions implemented in designing and conducting a pivotal AZCQ-IPTp trial, sponsored by Pfizer Inc and co-funded by Pfizer Inc and the Medicines for Malaria Venture. The AZCQ-IPTp pivotal trial is a multicentre, multicountry, phase III, open-label, randomized superiority study of AZCQ-IPTp versus SP-IPTp in pregnant women of sub-Saharan Africa. The trial was designed to meet stringent regulatory agency scientific advice and IPTp policy makers' recommendations, and incorporates an innovative adaptive design to manage programme risk, maintain the operating characteristics of the study and optimize resources. The trial's novel composite primary endpoint is the proportion of participants with a suboptimal pregnancy outcome (abortion [≤28 weeks], stillbirths [>28 weeks], premature [data or loss to follow-up). The study employs a prospective group sequential design with three unblinded analyses when 50%, 70% and 100% of participants achieve the primary endpoint; the study team will remain blinded to the analyses until after the completion of the study. The number of participants randomized will be adaptive, based on the blinded review of the observed pooled primary endpoint data across the two treatment arms, when

  7. Combining Multifunctionality and Ecosystem Services into a Win-Win Solution. The Case Study of the Serchio River Basin (Tuscany—Italy

    Directory of Open Access Journals (Sweden)

    Massimo Rovai

    2016-09-01

    Full Text Available Post-war development—characterized by intensive processes of urbanization, concentration of agriculture on the most fertile lands, and abandonment of mountainous and marginal areas—brought about negative environmental and socio-economic consequences. They have been particularly severe in terms of increase of hydrogeological risk, which is high in most Italian regions. Over time, there has been an increasing awareness of the multiple functions played by agriculture in terms of provision of Ecosystem Services (ES, which contribute fundamentally to human well-being. In particular, some ES provided by farmers may help to reduce the hydrogeological risk of territories prone to landslides and floods. In this framework, the paper presents as a case study the project “Farmers as Custodians of a Territory.” This project was implemented in the Serchio River basin, Tuscany (Italy, and combines a multifunctional farm strategy of diversification with the provision of Ecosystem Services related to the hydraulic and hydrogeological protection of the river-basin territory. Although this case study should be read within the framework of the theories of agricultural multifunctionality and ES provision, it nevertheless took a very pragmatic and innovative approach, which differentiates it from most of the case studies given in the literature. Results of our analysis show that, by involving farmers as custodians of the territory, it is possible to reach a “win-win” solution characterized, on the one hand, by better services for the community at a lower cost for the Land Reclamation Consortia involved with hydrogeological risk prevention, thus improving the effectiveness and efficiency of ES provision; and on the other hand, by improving the economic situation and survival chances of local farms.

  8. Green chemistry: A tool in Pharmaceutical Chemistry

    OpenAIRE

    Smita Talaviya; Falguni Majumdar

    2012-01-01

    Green chemistry expresses an area of research developing from scientific discoveries about pollution awareness and it utilizes a set of principles that reduces or eliminates the use or generation of hazardous substances in all steps of particular synthesis or process. Chemists and medicinal scientists can greatly reduce the risk to human health and the environment by following all the valuable principles of green chemistry. The most simple and direct way to apply green chemistry in pharmaceut...

  9. Radiation chemistry and its application

    Energy Technology Data Exchange (ETDEWEB)

    Majima, Tetsuro [Osaka Univ., Osaka (Japan)

    2013-07-01

    Effects of radiation to human body have been seriously discussed nowadays. These are important issues for the realization of sustainable society. It should be emphasized that various reactive intermediates generated by radiation play important roles in each cases. Radiation chemical studies will provide various reaction-mechanistic aspects on these important issues. Our research group has continuously carried out reaction-mechanistic studies using radiation chemical methods. From these studies, we have obtained a variety of results on basic molecular systems, reactions, materials that are close to practical application, biological systems and so on. Reactive species are generated from the radiation reactions in solution, and can be used as one-electron oxidative and reductive reagent to give selectively radical cation and anion of solute molecules such as various organic and inorganic molecules. Therefore, the radiation chemistry has contributed significantly to chemistry in which one-electron oxidation and reduction play the important role. The kinetics of such redox processes and the following reduction play the important role. The kinetics of such redox processes and the following reactions can be studied in real time with the transition absorption measurement by the pulse radiolysis technique. Even though the target compounds cannot be oxidized and reduced in chemical or electrochemical oxidation and reduction, their one-electron redox can be performed by the electron beam radiation. Therefore, radiation chemistry is very useful technique for basic science. Moreover, application potentials of radiation chemistry are so high for various research subjects. Moreover, application potentials of radiation chemistry are so high for various research subjects.

  10. Understanding Photography as Applied Chemistry: Using Talbot's Calotype Process to Introduce Chemistry to Design Students

    Science.gov (United States)

    Ro¨sch, Esther S.; Helmerdig, Silke

    2017-01-01

    Early photography processes were predestined to combine chemistry and art. William Henry Fox Talbot is one of the early photography pioneers. In 2-3 day workshops, design students without a major background in chemistry are able to define a reproducible protocol for Talbot's gallic acid containing calotype process. With the experimental concept…

  11. Organometallic Neptunium Chemistry.

    Science.gov (United States)

    Arnold, Polly L; Dutkiewicz, Michał S; Walter, Olaf

    2017-09-13

    Fifty years have passed since the foundation of organometallic neptunium chemistry, and yet only a handful of complexes have been reported, and even fewer have been fully characterized. Yet, increasingly, combined synthetic/spectroscopic/computational studies are demonstrating how covalently bonding, soft, carbocyclic organometallic ligands provide an excellent platform for advancing the fundamental understanding of the differences in orbital contributions and covalency in f-block metal-ligand bonding. Understanding the subtleties is the key to the safe handling and separations of the highly radioactive nuclei. This review describes the complexes that have been synthesized to date and presents a critical assessment of the successes and difficulties in their analysis and the bonding information they have provided. Because of increasing recent efforts to start new Np-capable air-sensitive inorganic chemistry laboratories, the importance of radioactivity, the basics of Np decay and its ramifications (including the radiochemical synthesis of one organometallic compound), and the available anhydrous starting materials are also surveyed. The review also highlights a range of instances in which important differences in the chemical behavior between Np and its closest neighbors, uranium and plutonium, are found.

  12. Constitutional dynamic chemistry: bridge from supramolecular chemistry to adaptive chemistry.

    Science.gov (United States)

    Lehn, Jean-Marie

    2012-01-01

    Supramolecular chemistry aims at implementing highly complex chemical systems from molecular components held together by non-covalent intermolecular forces and effecting molecular recognition, catalysis and transport processes. A further step consists in the investigation of chemical systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined functional supramolecular architectures by self-assembly from their components, thus behaving as programmed chemical systems. Supramolecular chemistry is intrinsically a dynamic chemistry in view of the lability of the interactions connecting the molecular components of a supramolecular entity and the resulting ability of supramolecular species to exchange their constituents. The same holds for molecular chemistry when the molecular entity contains covalent bonds that may form and break reversibility, so as to allow a continuous change in constitution by reorganization and exchange of building blocks. These features define a Constitutional Dynamic Chemistry (CDC) on both the molecular and supramolecular levels.CDC introduces a paradigm shift with respect to constitutionally static chemistry. The latter relies on design for the generation of a target entity, whereas CDC takes advantage of dynamic diversity to allow variation and selection. The implementation of selection in chemistry introduces a fundamental change in outlook. Whereas self-organization by design strives to achieve full control over the output molecular or supramolecular entity by explicit programming, self-organization with selection operates on dynamic constitutional diversity in response to either internal or external factors to achieve adaptation.The merging of the features: -information and programmability, -dynamics and reversibility, -constitution and structural diversity, points to the emergence of adaptive and evolutive chemistry, towards a chemistry of complex matter.

  13. Organic chemistry on Titan

    Science.gov (United States)

    Chang, S.; Scattergood, T.; Aronowitz, S.; Flores, J.

    1979-01-01

    Features taken from various models of Titan's atmosphere are combined in a working composite model that provides environmental constraints within which different pathways for organic chemical synthesis are determined. Experimental results and theoretical modeling suggest that the organic chemistry of the satellite is dominated by two processes: photochemistry and energetic particle bombardment. Photochemical reactions of CH4 in the upper atmosphere can account for the presence of C2 hydrocarbons. Reactions initiated at various levels of the atmosphere by cosmic rays, Saturn 'wind', and solar wind particle bombardment of a CH4-N2 atmospheric mixture can account for the UV-visible absorbing stratospheric haze, the reddish appearance of the satellite, and some of the C2 hydrocarbons. In the lower atmosphere photochemical processes will be important if surface temperatures are sufficiently high for gaseous NH3 to exist. It is concluded that the surface of Titan may contain ancient or recent organic matter (or both) produced in the atmosphere.

  14. Coordination Chemistry of Life Processes: Bioinorganic Chemistry

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 4; Issue 9. Coordination Chemistry of Life Processes: Bioinorganic Chemistry. R N Mukherjee. General Article Volume 4 Issue 9 September 1999 pp 53-62. Fulltext. Click here to view fulltext PDF. Permanent link:

  15. Simultaneous treatment of NO and SO{sub 2} with aqueous NaClO{sub 2} solution in a wet scrubber combined with a plasma electrostatic precipitator

    Energy Technology Data Exchange (ETDEWEB)

    Park, Hyun-Woo [Department of Chemistry and Chemical Engineering and Regional Innovation Center for Environmental Technology of Thermal Plasma (RIC-ETTP), INHA University, 100 Inha-ro, Nam-gu, Incheon 402-751 (Korea, Republic of); Choi, Sooseok, E-mail: sooseok@jejunu.ac.kr [Department of Nuclear and Energy Engineering, Jeju National University, 102 Jejudaehak-ro, Jeju-si, Jeju Special Self-Governing Province, 690-756 (Korea, Republic of); Park, Dong-Wha, E-mail: dwpark@inha.ac.kr [Department of Chemistry and Chemical Engineering and Regional Innovation Center for Environmental Technology of Thermal Plasma (RIC-ETTP), INHA University, 100 Inha-ro, Nam-gu, Incheon 402-751 (Korea, Republic of)

    2015-03-21

    Highlights: • This study was conducted to investigate simultaneous removal of NO and SO{sub 2}. • Proposed process consists of wet chemical reactor and non-thermal plasma reactor. • In the wet chemical reactor, NO and SO{sub 2} were absorbed and oxidized by NaClO{sub 2}. • In the non-thermal plasma reactor, aerosol particles were collected on anode surface. • NO and SO{sub 2} were removed more efficiently by proposed process than other methods. - Abstract: NO and SO{sub 2} gases that are generally produced in thermal power plants and incinerators were simultaneously removed by using a wet scrubber combined with a plasma electrostatic precipitator. The wet scrubber was used for the absorption and oxidation of NO and SO{sub 2}, and non-thermal plasma was employed for the electrostatic precipitation of aerosol particles. NO and SO{sub 2} gases were absorbed and oxidized by aerosol particles of NaClO{sub 2} solution in the wet scrubber. NO and SO{sub 2} reacted with the generated NaClO{sub 2} aerosol particles, NO{sub 2} gas, and aqueous ions such as NO{sub 2}{sup −}, NO{sub 3}{sup −}, HSO{sub 3}{sup −}, and SO{sub 4}{sup 2−}. The aerosol particles were negatively charged and collected on the surface of grounded anode in the plasma electrostatic precipitator. The NO and SO{sub 2} removal efficiencies of the proposed system were 94.4% and 100% for gas concentrations of 500 mg/m{sup 3} and a total gas flow rate of 60 Nm{sup 3}/h, when the molar flow rate of NaClO{sub 2} and the gas–liquid contact time were 50 mmol/min and 1.25 s, respectively. The total amount and number of aerosol particles in the exhaust gas were reduced to 7.553 μg/m{sup 3} and 210 /cm{sup 3} at the maximum plasma input power of 68.8 W, which are similar to the values for clean air.

  16. PEROXYNITRITE CHEMISTRY

    Energy Technology Data Exchange (ETDEWEB)

    Lymar, S.V.

    2000-11-29

    This century old area of research has been experiencing a renaissance during the last decade, with the annual number of publications on the subject increasing from only one in 1990 to nearly 200 in the late-1990s. This renewed interest is stimulated by the discovery of biological roles of nitric oxide, distinguished by the 1998 Nobel prize, and the recognition that the conversion of nitric oxide into peroxynitrite may play major roles in human diseases associated with oxidative stress and in cellular defense against invading pathogens. Peroxynitrite (ONOO{sup {minus}})is a structural isomer of nitrate (NO{sub 3}{sup {minus}}) that contains a peroxo bond. The physiological route to ONOO{sup {minus}} is provided by the combination of nitric oxide ({center_dot}NO) with superoxide ({center_dot}O{sub 2}{sup {minus}}), an extremely rapid reaction occurring upon every encounter of these radicals (the upper dot denotes radical species). Both {center_dot}NO and {center_dot}O{sub 2}{sup {minus}} are the oxygen metabolic products simultaneously generated in a number of cell types within a human body. Compared to its precursors, peroxynitrite is a much stronger oxidant capable of oxidizing proteins, nucleic acids, and lipids.

  17. Environmental chemistry: Volume A

    Energy Technology Data Exchange (ETDEWEB)

    Yen, T.F.

    1999-08-01

    This is an extensive introduction to environmental chemistry for engineering and chemical professionals. The contents of Volume A include a brief review of basic chemistry prior to coverage of litho, atmo, hydro, pedo, and biospheres.

  18. A dictionary of chemistry

    National Research Council Canada - National Science Library

    Daintith, John

    2008-01-01

    "Fully revised and updated, the sixth edition of this popular dictionary covers all aspects of chemistry from physical chemistry to biochemisty, and boasts broader coverage in forensics, metallurgy, and geology...

  19. Organometallic Chemistry of Molybdenum.

    Science.gov (United States)

    Lucas, C. Robert; Walsh, Kelly A.

    1987-01-01

    Suggests ways to avoid some of the problems students have learning the principles of organometallic chemistry. Provides a description of an experiment used in a third-year college chemistry laboratory on molybdenum. (TW)

  20. Advanced Chemistry Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — Description/History: Chemistry laboratoryThe Advanced Chemistry Laboratory (ACL) is a unique facility designed for working with the most super toxic compounds known...

  1. Chemistry is Evergreen

    Indian Academy of Sciences (India)

    Srimath

    RESONANCE ⎜ March 2009. GENERAL ⎜ ARTICLE. Keywords. Green fluorescent protein,. FRET. Chemistry is Evergreen. 2008 Nobel Prize in Chemistry. Swagata Dasgupta. Swagata Dasgupta is an. Associate Professor in the. Department of Chemistry at IIT Kharagpur. Her research interests revolve around proteins and ...

  2. Green Chemistry and Education.

    Science.gov (United States)

    Hjeresen, Dennis L.; Schutt, David L.; Boese, Janet M.

    2000-01-01

    Many students today are profoundly interested in the sustainability of their world. Introduces Green Chemistry and its principles with teaching materials. Green Chemistry is the use of chemistry for pollution prevention and the design of chemical products and processes that are environmentally benign. (ASK)

  3. The chemistry of the actinide elements, Volume II

    Energy Technology Data Exchange (ETDEWEB)

    Katz, J.J.; Seaborg, G.T.; Morss, L.R.

    1986-01-01

    The Chemistry of the Actinide Elements is an exposition of the chemistry and related properties of the 5f series of elements: actinium, thorium, protactinium, uranium and the first eleven. This second edition has been completely restructured and rewritten to incorporate current research in all areas of actinide chemistry and chemical physics. The descriptions of each element include accounts of their history, separation, metallurgy, solid-state chemistry, solution chemistry, thermo-dynamics and kinetics. Additionally, separate chapters on spectroscopy, magnetochemistry, thermodynamics, solids, the metallic state, complex ions and organometallic compounds emphasize the comparative chemistry and unique properties of the actinide series of elements. Comprehensive lists of properties of all actinide compounds and ions in solution are given, and there are special sections on such topics as biochemistry, superconductivity, radioisotope safety, and waste management, as well as discussion of the transactinides and future elements.

  4. Chemistry of the actinide elements. Vol. 1, 2nd Ed

    Energy Technology Data Exchange (ETDEWEB)

    Katz, J.J.; Morss, L.R.; Seaborg, L.R. (eds.)

    1986-01-01

    The Chemistry of the Actinide Elements is a comprehensive, contemporary and authoritative exposition of the chemistry and related properties of the 5f series of elements: actinium, thorium, protactinium, uranium and the first eleven transuranium elements. This second edition has been completely restructured and rewritten to incorporate current research in all areas of actinide chemistry and chemical physics. The descriptions of each element include accounts of their history, separation, metallurgy, solid-state chemistry, solution chemistry, thermodynamics and kinetics. Additionally, separate chapters on spectroscopy, magnetochemistry, thermodynamics, solids, the metallic state, complex ions and organometallic compounds emphasize the comparative chemistry and unique properties of the actinide series of elements. Comprehensive lists of properties of all actinide compounds and ions in solution are given, and there are special sections on such topics as biochemistry, superconductivity, radioisotope safety, and waste management, as well as discussion of the transactinides and future elements.

  5. The chemistry of the actinide elements. Volume I

    Energy Technology Data Exchange (ETDEWEB)

    Katz, J.J.; Seaborg, G.T.; Morss, L.R.

    1986-01-01

    The Chemistry of the Actinide Elements is a comprehensive, contemporary and authoritative exposition of the chemistry and related properties of the 5f series of elements: actinium, thorium, protactinium, uranium and the first eleven. This second edition has been completely restructured and rewritten to incorporate current research in all areas of actinide chemistry and chemical physics. The descriptions of each element include accounts of their history, separation, metallurgy, solid-state chemistry, solution chemistry, thermo-dynamics and kinetics. Additionally, separate chapters on spectroscopy, magnetochemistry, thermodynamics, solids, the metallic state, complex ions and organometallic compounds emphasize the comparative chemistry and unique properties of the actinide series of elements. Comprehensive lists of properties of all actinide compounds and ions in solution are given, and there are special sections on such topics as biochemistry, superconductivity, radioisotope safety, and waste management, as well as discussion of the transactinides and future elements.

  6. Trace electrochemical analysis of Europium, Ytterbium, and Cerium at their joint presence in solution

    Directory of Open Access Journals (Sweden)

    Rema Matakova

    2012-03-01

    Full Text Available In the course of several decades at the department of analytical chemistry and chemistry of rare elements there were studied the electrode processes with participation of rare-earth metals (REM in accordance with the long awaiting problem of the development of rare-metal and rare-earth branch of non-ferrous metallurgy of Kazakhstan. With the aim of express and highly sensitive analytical control of raw materials and final product of rare-earth industry there were developed the methods of inversion-voltamperometric determination of low concentrations of europium, ytterbium and cerium under the conditions of their individual and combined presence in the solution.

  7. American Association for Clinical Chemistry

    Science.gov (United States)

    ... Find the answer to your question IN CLINICAL CHEMISTRY Hs-cTnI as a Gatekeeper for Further Cardiac ... Online Harmonization.net Commission on Accreditation in Clinical Chemistry American Board of Clinical Chemistry Clinical Chemistry Trainee ...

  8. Surface chemistry essentials

    CERN Document Server

    Birdi, K S

    2013-01-01

    Surface chemistry plays an important role in everyday life, as the basis for many phenomena as well as technological applications. Common examples range from soap bubbles, foam, and raindrops to cosmetics, paint, adhesives, and pharmaceuticals. Additional areas that rely on surface chemistry include modern nanotechnology, medical diagnostics, and drug delivery. There is extensive literature on this subject, but most chemistry books only devote one or two chapters to it. Surface Chemistry Essentials fills a need for a reference that brings together the fundamental aspects of surface chemistry w

  9. Variability in chemistry of surface and soil waters of an ...

    African Journals Online (AJOL)

    Water chemistry is important for the maintenance of wetland structure and function. Interpreting ecological patterns in a wetland system therefore requires an in-depth understanding of the water chemistry of that system. We investigated the spatial distribution of chemical solutes both in soil pore water and surface water, ...

  10. Proportional Reasoning in the Learning of Chemistry: Levels of Complexity

    Science.gov (United States)

    Ramful, Ajay; Narod, Fawzia Bibi

    2014-01-01

    This interdisciplinary study sketches the ways in which proportional reasoning is involved in the solution of chemistry problems, more specifically, problems involving quantities in chemical reactions (commonly referred to as stoichiometry problems). By building on the expertise of both mathematics and chemistry education research, the present…

  11. College Students Solving Chemistry Problems: A Theoretical Model of Expertise

    Science.gov (United States)

    Taasoobshirazi, Gita; Glynn, Shawn M.

    2009-01-01

    A model of expertise in chemistry problem solving was tested on undergraduate science majors enrolled in a chemistry course. The model was based on Anderson's "Adaptive Control of Thought-Rational" (ACT-R) theory. The model shows how conceptualization, self-efficacy, and strategy interact and contribute to the successful solution of quantitative,…

  12. Reducing the Degrees of Freedom in Chemistry Classroom Conversations

    Science.gov (United States)

    Criswell, Brett A.

    2012-01-01

    Five high-school chemistry teachers were asked to enact a lesson in which they posed a problem for which students were likely to generate solutions based on reasoning that was not aligned with accepted principles of chemistry. Four teachers selected a problem related to the stoichiometry of a reaction; the fifth chose a problem associated with…

  13. Laboratory Automatic Titration of Chromium Plating and Electropolishing Solutions

    National Research Council Canada - National Science Library

    Sopok, Samuel

    2001-01-01

    .... The analytical chemistry literature lacks an adequate automatic titration method for the monitoring of chromic acid in chromium plating solutions and the monitoring of phosphoric and sulfuric acids...

  14. Combined Effect of Temperature and pKa on the Kinetics of Absorption of Carbon Dioxide in Aqueous Alkanolamine and Carbonate Solutions with Carbonic Anhydrase

    NARCIS (Netherlands)

    Penders-Van Elk, Nathalie J M C; Oversteegen, S. Martijn; Versteeg, Geert F.

    2016-01-01

    In present work the absorption of carbon dioxide in aqueous N-methyldiethanolamine, N,N-dimethylethanolamine, and triisopropanolamine solutions with and without the enzyme carbonic anhydrase has been studied in a stirred cell reactor at temperatures varying between 278 and 313 K, at an alkanolamine

  15. Direct monitoring of lipid transfer on exposure of citrem nanoparticles to an ethanol solution containing soybean phospholipids by combining synchrotron SAXS with microfluidics

    DEFF Research Database (Denmark)

    Khaliqi, K.; Ghazal, A.; Mat Azmi, Intan Diana

    2017-01-01

    Lipid exchange among citrem nanoparticles and an ethanol micellar solution containing soy phosphatidylcholine was investigated in situ by coupling small angle X-ray scattering with a microfluidic device. The produced soy phosphatidylcholine/citrem nanoparticles have great potential in the develop...

  16. Direct monitoring of lipid transfer on exposure of citrem nanoparticles to an ethanol solution containing soybean phospholipids by combining synchrotron SAXS with microfluidics.

    Science.gov (United States)

    Khaliqi, K; Ghazal, A; Azmi, I D M; Amenitsch, H; Mortensen, K; Salentinig, S; Yaghmur, A

    2017-08-21

    Lipid exchange among citrem nanoparticles and an ethanol micellar solution containing soy phosphatidylcholine was investigated in situ by coupling small angle X-ray scattering with a microfluidic device. The produced soy phosphatidylcholine/citrem nanoparticles have great potential in the development of hemocompatible nanocarriers for drug delivery.

  17. Brahmaputra river basin groundwater: Solute distribution, chemical evolution and arsenic occurrences in different geomorphic settings

    Directory of Open Access Journals (Sweden)

    Swati Verma

    2015-09-01

    New hydrological insights for the region: Most groundwater solutes of RCD and YA terrains were derived from both silicate weathering and carbonate dissolution, while silicate weathering process dominates the solute contribution in OA groundwater. Groundwater samples from all terrains are postoxic with mean pe values between Fe(III and As(V–As(III reductive transition. While, reductive dissolution of (Fe–MnOOH is the dominant mechanism of As mobilization in RCD and YA aquifers, As in OA and PD aquifers could be mobilized by combined effect of pH dependent sorption and competitive ion exchange. The present study focuses on the major ion chemistry as well as the chemistry of the redox sensitive solutes of the groundwater in different geomorphic settings and their links to arsenic mobilization in groundwater.

  18. Online Automatic Titration of Chromic Acid in Chromium Plating Solutions and Phosphoric and Sulfuric Acids in Electropolishing Solutions

    National Research Council Canada - National Science Library

    Sopok, Samuel

    1991-01-01

    .... The analytical chemistry literature lacks an adequate online automatic titration method for the monitoring of chromic acid in chromium plating solutions and the monitoring of phosphoric and sulfuric...

  19. Ultrafast chemistry in complex and confined systems

    Indian Academy of Sciences (India)

    Self-organized molecular assemblies play a crucial role in many natural and biological processes. Recent applications of ultrafast laser spectroscopy and computer simulations revealed that chemistry in a confined environment is fundamentally different from that in ordinary solutions. Many recent examples of slow dynamics ...

  20. A randomized double blind, vehicle controlled bilateral comparison study of the efficacy and safety of finasteride 0.5% solution in combination with intense pulsed light in the treatment of facial hirsutism.

    Science.gov (United States)

    Farshi, Susan; Mansouri, Parvin; Rafie, Faramarz

    2012-08-01

    We sought to determine whether topical finasteride can enhance the efficacy of intense pulsed light hair removal. An intense pulsed light (IPL) treatment with radiofrequency (RF) was performed every four weeks, resulting in up to three sessions, and again at the end of the study - 6 months after the start of the experiment. Each patient also applied either finasteride or placebo solution twice daily to each side of the chin in a double-blinded manner. A total of 77 patients were included in the study. Mean hair density before treatment in finasteride side of the patient's chin was 19.7 ± 11.7 and in placebo side was 19.1 ± 11.3. After three sessions of IPL + RF treatment, combined with twice daily application of finasteride and placebo solutions, at the end of 6-month period mean hair density of 8 ± 6.3 and 9 ± 5.6 was achieved in finasteride and placebo side respectively. Statistically significant difference was found between finasteride and placebo solution. We have demonstrated that the addition of finasteride solution to IPL + RF hair removal may result in a more reduction of unwanted facial hair in women when the combination is used for up to 6 months.

  1. Mars aqueous chemistry experiment

    Science.gov (United States)

    Clark, Benton C.; Mason, Larry W.

    1994-01-01

    Mars Aqueous Chemistry Experiment (MACE) is designed to conduct a variety of measurements on regolith samples, encompassing mineral phase analyses, chemical interactions with H2O, and physical properties determinations. From these data, much can be learned or inferred regarding the past weathering environment, the contemporaneous soil micro-environments, and the general chemical and physical state of the Martian regolith. By analyzing both soil and duricrust samples, the nature of the latter may become more apparent. Sites may be characterized for comparative purposes and criteria could be set for selection of high priority materials on future sample return missions. The second year of the MACE project has shown significant progress in two major areas. MACE Instrument concept definition is a baseline design that has been generated for the complete MACE instrument, including definition of analysis modes, mass estimates and thermal model. The design includes multiple reagent reservoirs, 10 discrete analysis cells, sample manipulation capability, and thermal control. The MACE Measurement subsystems development progress is reported regarding measurement capabilities for aqueous ion sensing, evolved gas sensing, solution conductivity measurement, reagent addition (titration) capabilities, and optical sensing of suspended particles.

  2. An investigation comparing traditional recitation instruction to computer tutorials which combine three-dimensional animation with varying levels of visual complexity, including digital video in teaching various chemistry topics

    Science.gov (United States)

    Graves, A. Palmer

    This study examines the effect of increasing the visual complexity used in computer assisted instruction in general chemistry. Traditional recitation instruction was used as a control for the experiment. One tutorial presented a chemistry topic using 3-D animation showing molecular activity and symbolic representation of the macroscopic view of a chemical phenomenon. A second tutorial presented the same topic but simultaneously presented students with a digital video movie showing the phenomena and 3-D animation showing the molecular view of the phenomena. This experimental set-up was used in two different experiments during the first semester of college level general chemistry course. The topics covered were the molecular effect of heating water through the solid-liquid phase change and the kinetic molecular theory used in explaining pressure changes. The subjects used in the experiment were 236 college students enrolled in a freshman chemistry course at a large university. The data indicated that the simultaneous presentation of digital video, showing the solid to liquid phase change of water, with a molecular animation, showing the molecular behavior during the phase change, had a significant effect on student particulate understanding when compared to traditional recitation. Although the effect of the KMT tutorial was not statistically significant, there was a positive effect on student particulate understanding. The use of computer tutorial also had a significant effect on student attitude toward their comprehension of the lesson.

  3. Combined shared and distributed memory ab-initio computations of molecular-hydrogen systems in the correlated state: Process pool solution and two-level parallelism

    Science.gov (United States)

    Biborski, Andrzej; Kądzielawa, Andrzej P.; Spałek, Józef

    2015-12-01

    An efficient computational scheme devised for investigations of ground state properties of the electronically correlated systems is presented. As an example, (H2)n chain is considered with the long-range electron-electron interactions taken into account. The implemented procedure covers: (i) single-particle Wannier wave-function basis construction in the correlated state, (ii) microscopic parameters calculation, and (iii) ground state energy optimization. The optimization loop is based on highly effective process-pool solution - specific root-workers approach. The hierarchical, two-level parallelism was applied: both shared (by use of Open Multi-Processing) and distributed (by use of Message Passing Interface) memory models were utilized. We discuss in detail the feature that such approach results in a substantial increase of the calculation speed reaching factor of 300 for the fully parallelized solution. The scheme elaborated in detail reflects the situation in which the most demanding task is the single-particle basis optimization.

  4. Green chemistry; La chimie verte

    Energy Technology Data Exchange (ETDEWEB)

    Colonna, P. [Institut National de la Recherche Agronomique, Dept. Caracterisation et Elaboration des Produits, 78 - Versailles (France)

    2006-07-01

    The depletion of world fossil fuel reserves and the involvement of greenhouse gases in the global warming has led to change the industrial and energy policies of most developed countries. The goal is now to reserve petroleum to the uses where it cannot be substituted, to implement renewable raw materials obtained from plants cultivation, and to consider the biodegradability of molecules and of manufactured objects by integrating the lifetime concept in their expected cycle of use. The green chemistry includes the design, development and elaboration of chemical products and processes with the aim of reducing or eliminating the use and generation of harmful compounds for the health and the environment, by adapting the present day operation modes of the chemical industry to the larger framework of the sustainable development. In addition to biofuels, this book reviews the applications of green chemistry in the different industrial processes in concern. Part 1 presents the diversity of the molecules coming from renewable carbon, in particular lignocellulose and the biotechnological processes. Part 2 is devoted to materials and treats of the overall available technological solutions. Part 3 focusses on functional molecules and chemical intermediates, in particular in sugar- and fats-chemistry. Part 4 treats of biofuels under the aspects of their production and use in today's technologies. The last part deals with the global approaches at the environmental and agricultural levels. (J.S.)

  5. Journal of Business Chemistry

    OpenAIRE

    2013-01-01

    The Journal of Business Chemistry examines issues associated with leadership and management for chemists and managers working in chemical research or industry. This journal is devoted to improving and developing the field of Business Chemistry. The Journal of Business Chemistry publishes peer-reviewed papers (including case studies) and essays. Areas for possible publication in include: leadership issues in the chemical and biochemical industry, such as teamwork, team building, mentoring, coa...

  6. Orbital interactions in chemistry

    CERN Document Server

    Albright, Thomas A; Whangbo, Myung-Hwan

    2013-01-01

    Explains the underlying structure that unites all disciplines in chemistry Now in its second edition, this book explores organic, organometallic, inorganic, solid state, and materials chemistry, demonstrating how common molecular orbital situations arise throughout the whole chemical spectrum. The authors explore the relationships that enable readers to grasp the theory that underlies and connects traditional fields of study within chemistry, thereby providing a conceptual framework with which to think about chemical structure and reactivity problems. Orbital Interactions

  7. Urban street canyons: Coupling dynamics, chemistry and within-canyon chemical processing of emissions

    National Research Council Canada - National Science Library

    Bright, Vivien Bianca; Bloss, William James; Cai, Xiaoming

    2013-01-01

    .... As the prevailing atmospheric chemistry is highly non-linear, and the canyon mixing and predominant chemical reaction timescales are comparable, the combined impacts of dynamics and chemistry must...

  8. USSR Report, Chemistry

    National Research Council Canada - National Science Library

    1986-01-01

    This USSR Report on Chemistry contains articles on Aerosols, Adsorption, Biochemistry, Catalysis, Chemical Industry, Coal Gasification, Electrochemistry, Explosives and Explosions, Fertilizers, Food...

  9. Advances in quantum chemistry

    CERN Document Server

    Sabin, John R

    2013-01-01

    Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features

  10. Canopy Chemistry (OTTER)

    Data.gov (United States)

    National Aeronautics and Space Administration — Canopy characteristics: leaf chemistry, specific leaf area, LAI, PAR, IPAR, NPP, standing biomass--see also: Meteorology (OTTER) for associated meteorological...

  11. Elements of environmental chemistry

    National Research Council Canada - National Science Library

    Hites, R. A; Raff, Jonathan D

    2012-01-01

    ... more. Extensively revised, updated, and expanded, this second edition includes new chapters on atmospheric chemistry, climate change, and polychlorinated biphenyls and dioxins, and brominated flame retardants...

  12. Computational Chemistry for Kids

    National Research Council Canada - National Science Library

    Naef, Olivier

    2000-01-01

    This article aims to show that computational chemistry is not exclusively restricted to molecular energy and structure calculations but also includes chemical process control and reaction simulation...

  13. Green Chemistry Pedagogy

    Science.gov (United States)

    Kolopajlo, Larry

    2017-02-01

    This chapter attempts to show how the practice of chemistry teaching and learning is enriched by the incorporation of green chemistry (GC) into lectures and labs. To support this viewpoint, evidence from a wide range of published papers serve as a cogent argument that GC attracts and engages both science and nonscience students, enhances chemistry content knowledge, and improves the image of the field, while preparing the world for a sustainable future. Published pedagogy associated with green and sustainable chemistry is critically reviewed and discussed.

  14. Fuzzy Clustering-Based Modeling of Surface Interactions and Emulsions of Selected Whey Protein Concentrate Combined to i-Carrageenan and Gum Arabic Solutions

    Science.gov (United States)

    Gums and proteins are valuable ingredients with a wide spectrum of applications. Surface properties (surface tension, interfacial tension, emulsion activity index “EAI” and emulsion stability index “ESI”) of 4% whey protein concentrate (WPC) in a combination with '- carrageenan (0.05%, 0.1%, and 0.5...

  15. A new strategy to stabilize oxytocin in aqueous solutions : II. Suppression of cysteine-mediated intermolecular reactions by a combination of divalent metal ions and citrate

    NARCIS (Netherlands)

    Avanti, Christina; Permentier, Hjalmar P; van Dam, Annie; Poole, Robert; Jiskoot, Wim; Frijlink, Henderik W; Hinrichs, Wouter L J

    2012-01-01

    A series of studies have been conducted to develop a heat-stable liquid oxytocin formulation. Oxytocin degradation products have been identified including citrate adducts formed in a formulation with citrate buffer. In a more recent study we have found that divalent metal salts in combination with

  16. The assessment of removing strontium and cesium cations from aqueous solutions based on the combined methods of ionic liquid extraction and electrodeposition

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Po-Yu [Faculty of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung City 807, Taiwan (China)]. E-mail: pyc@kmu.edu.tw

    2007-05-05

    The extraction of Sr{sup 2+} and Cs{sup +} from aqueous solutions by using the ionophores dicyclohexano-18-crown-6 (DCH18C6) and calix[4]arene-bis(tert-octylbenzo-crown-6) (BOBCalixC6), respectively, was demonstrated in the hydrophobic, room-temperature ionic liquid (RTIL), tri-1-butylmethylammonium bis((trifluoromethyl)sulfonyl)imide (Bu{sub 3}MeN-TFSI). The water contents of several hydrophobic ionic liquids and the absorption/desorption reversibility of oxygen and moisture in the Bu{sub 3}MeN-TFSI ionic liquid were determined by electrochemical techniques. The relationship between the distribution coefficient, D{sub M}, and the concentration ratios of C{sub ionophore,IL}/C{sub metal{sub ion,aq}} were investigated. The values of D {sub M} increase with increasing the concentration ratios and they are also influenced with the counter ions of Sr{sup 2+} and Cs{sup +} in the aqueous solutions. In the previous study, it was demonstrated that the Sr{sup 2+} and Cs{sup +} cations in the Bu{sub 3}MeN-TFSI ionic liquid could be coordinated by DCH18C6 and BOBCalixC6, respectively, and formed the DCH18C6.Sr{sup 2+} and BOBCalixC6.2Cs{sup +} ions, which would be cathodically reduced to Sr- and Cs-amalgam at a mercury film electrode (MFE). In this study, the probability was evaluated if the Sr{sup 2+} and Cs{sup +} cations extracted from the aqueous solutions can be really reduced to respective amalgam.

  17. Modern Trends in Inorganic Chemistry

    Indian Academy of Sciences (India)

    Unknown

    projections of research in frontier areas of inorganic chemistry, includ- ing organometallics, bio-inorganic chemistry, catalysis and materials chemistry. We do hope that the wide range of topics covered in this Issue reflect the current trends of research in inorganic chemistry in India and prac- titioners of inorganic chemistry ...

  18. Atmospheric and aerosol chemistry

    Energy Technology Data Exchange (ETDEWEB)

    McNeill, V. Faye [Columbia Univ., New York, NY (United States). Dept. of Chemical Engineering; Ariya, Parisa A. (ed.) [McGill Univ. Montreal, QC (Canada). Dept. of Chemistry; McGill Univ. Montreal, QC (Canada). Dept. of Atmospheric and Oceanic Sciences

    2014-09-01

    This series presents critical reviews of the present position and future trends in modern chemical research. Short and concise reports on chemistry, each written by the world renowned experts. Still valid and useful after 5 or 10 years. More information as well as the electronic version of the whole content available at: springerlink.com. Christian George, Barbara D'Anna, Hartmut Herrmann, Christian Weller, Veronica Vaida, D. J. Donaldson, Thorsten Bartels-Rausch, Markus Ammann Emerging Areas in Atmospheric Photochemistry. Lisa Whalley, Daniel Stone, Dwayne Heard New Insights into the Tropospheric Oxidation of Isoprene: Combining Field Measurements, Laboratory Studies, Chemical Modelling and Quantum Theory. Neil M. Donahue, Allen L. Robinson, Erica R. Trump, Ilona Riipinen, Jesse H. Kroll Volatility and Aging of Atmospheric Organic Aerosol. P. A. Ariya, G. Kos, R. Mortazavi, E. D. Hudson, V. Kanthasamy, N. Eltouny, J. Sun, C. Wilde Bio-Organic Materials in the Atmosphere and Snow: Measurement and Characterization V. Faye McNeill, Neha Sareen, Allison N. Schwier Surface-Active Organics in Atmospheric Aerosols.

  19. Assessment of trace aluminium content in parenteral solutions by combined cloud point preconcentration-flow injection inductively coupled plasma optical emission spectrometry.

    Science.gov (United States)

    Sombra, Lorena L; Luconi, Marta O; Fernández, Liliana P; Olsina, Roberto A; Silva, María F; Martínez, Luis D

    2003-01-01

    A micelle-mediated phase separation without added chelating agents to preconcentrate trace levels of aluminium in parenteral solutions as a prior step to its determination by flow injection inductively coupled plasma optical emission spectrometry has been developed. The enrichment step is based on the cloud point extraction of aluminium with the non-ionic surfactant polyethyleneglycolmono-p-nonylphenylether (PONPE 7.5). The chemical variables affecting the sensitivity of the extractive-spectrometric procedure were studied in detail. After optimization, a preconcentration factor of 200 and a %E higher than 99.9 were achieved. The detection limit (DL) value of aluminium for the preconcentration of 50 ml of parenteral solution was 0.25 microgl(-1). The calibration graph using the preconcentration system for aluminium was linear with a correlation coefficient of 0.9997 at levels near the DLs up to at least 200 microgl(-1). The developed hyphenated assay, which thoroughly satisfies the typical requirements for pharmaceutical control processes, is appropriate to monitor the aluminium concentration in parenteral nutrition.

  20. Combined major and trace element LA-ICP-MS analysis of compositional variations in simple solid solutions through cross correlation with an EPMA-characterized working standard.

    Science.gov (United States)

    Zellmer, Georg F; Dulski, Peter; Iizuka, Yoshiyuki

    2012-08-01

    Determining correlated major and trace element zoning profiles is an important goal in modern microanalysis and is critical to some geospeedometric applications. We show that a precise determination of relative variations in major element compositions of simple solid solutions is possible by LA-ICPMS, and that low accuracy (analytical bias) can be corrected for through cross correlation with electron problem microanalyzer (EPMA)-characterized working standards. Further, the relative uncertainties on binary or quasibinary solid solution endmember proportions are always lower than the relative uncertainties on the ratio of the principle substituting elements by at least a factor of 2. In calcic plagioclase, for example, the relative uncertainty on X(An) is a factor of (1-X(An)) smaller than the relative uncertainty on Ca/Na. Using a well-characterized, concentrically zoned bytownite crystal as an example, we compare reproducibilities of FE-EPMA and W-EPMA analyses with 2 μm beam diameter and laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) with 16 μm beam diameter. While the accuracy of LA-ICP-MS analyses is low (analytical bias), the precision of LA-ICP-MS analyses is slightly higher than that of FE-EPMA data and comparable to that of the W-EPMA data. EPMA-corrected LA-ICP-MS data can thus be used to characterize major oxide compositional variations and potential covariations with trace elements within individual crystals.

  1. Association of ionic liquids in solution: a combined dielectric and conductivity study of [bmim][Cl] in water and in acetonitrile.

    Science.gov (United States)

    Bešter-Rogač, Marija; Stoppa, Alexander; Hunger, Johannes; Hefter, Glenn; Buchner, Richard

    2011-10-21

    Ion association of the ionic liquid [bmim][Cl] in acetonitrile and in water was studied by dielectric spectroscopy for salt concentrations c ≤ 1.3 M at 298.15 K and by measurement of molar electrical conductivities, Λ, of dilute solutions (c ≤ 0.006 M) in the temperature range 273.15 ≲ T/K ≤ 313.15. Whilst acetonitrile solutions of [bmim][Cl] exhibit moderate ion pairing, with an association constant of K°(A) ≈ 60 M(-1) and increasing with temperature, [bmim][Cl] is only weakly associated in water (K°(A) ≈ 6 M(-1)) and ion pairing decreases with rising temperature. Only contact ion pairs were detected in both solvents. Standard-state enthalpy, entropy and heat capacity changes of ion association were derived, as well as the activation enthalpy of charge transport and the limiting conductivity of the cation, λ(∞) ([bmim](+)). These data, in conjunction with effective solvation numbers obtained from the dielectric spectra, suggest that the solvation of [bmim](+) is much weaker in water than in acetonitrile. This journal is © the Owner Societies 2011

  2. Diversity in Medicinal Chemistry.

    Science.gov (United States)

    Peralta, David

    2018-01-08

    The wide world of medicinal chemistry: We look back at our activities in 2017, particularly the expansion of the journal's scope to nanomedicine and why we need a more inclusive medicinal chemistry journal. Additionally, we look at upcoming special issues and developments for ChemPubSoc Europe in 2018. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Exercises in Computational Chemistry

    DEFF Research Database (Denmark)

    Spanget-Larsen, Jens

    2016-01-01

    A selection of HyperChem© PC-exercises in computational chemistry. Answers to most questions are appended (Roskilde University 2014-16).......A selection of HyperChem© PC-exercises in computational chemistry. Answers to most questions are appended (Roskilde University 2014-16)....

  4. The Breath of Chemistry

    DEFF Research Database (Denmark)

    Josephsen, Jens

    The present preliminary text is a short thematic presentation in biological inorganic chemistry meant to illustrate general and inorganic (especially coordination) chemistry in biochemistry. The emphasis is on molecular models to explain features of the complicated mechanisms essential to breathing...

  5. Movies in Chemistry Education

    Science.gov (United States)

    Pekdag, Bulent; Le Marechal, Jean-Francois

    2010-01-01

    This article reviews numerous studies on chemistry movies. Movies, or moving pictures, are important elements of multimedia and signify a privileged or motivating means of presenting knowledge. Studies on chemistry movies show that the first movie productions in this field were devoted to university lectures or documentaries. Shorter movies were…

  6. Chemistry is Evergreen

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 14; Issue 3. Chemistry is Everygreen - 2008 Nobel Prize in Chemistry. Swagata Dasgupta. General Article Volume 14 Issue 3 March 2009 pp 248-258. Fulltext. Click here to view fulltext PDF. Permanent link:

  7. Transuranic Computational Chemistry.

    Science.gov (United States)

    Kaltsoyannis, Nikolas

    2018-02-26

    Recent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems. The role of the metal valence orbitals in covalent bonding is a particular focus, especially the consequences of the stabilization of the 5f orbitals as the actinide series is traversed. The fledgling chemistry of transuranic elements in the +II oxidation state is highlighted. Throughout, the symbiotic interplay of experimental and computational studies is emphasized; the extraordinary challenges of experimental transuranic chemistry afford computational chemistry a particularly valuable role at the frontier of the periodic table. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Biosynthetic inorganic chemistry.

    Science.gov (United States)

    Lu, Yi

    2006-08-25

    Inorganic chemistry and biology can benefit greatly from each other. Although synthetic and physical inorganic chemistry have been greatly successful in clarifying the role of metal ions in biological systems, the time may now be right to utilize biological systems to advance coordination chemistry. One such example is the use of small, stable, easy-to-make, and well-characterized proteins as ligands to synthesize novel inorganic compounds. This biosynthetic inorganic chemistry is possible thanks to a number of developments in biology. This review summarizes the progress in the synthesis of close models of complex metalloproteins, followed by a description of recent advances in using the approach for making novel compounds that are unprecedented in either inorganic chemistry or biology. The focus is mainly on synthetic "tricks" learned from biology, as well as novel structures and insights obtained. The advantages and disadvantages of this biosynthetic approach are discussed.

  9. Semi-automated screen for global protein conformational changes in solution by ion mobility spectrometry-massspectrometry combined with size-exclusion chromatography and differential hydrogen-deuterium exchange.

    Science.gov (United States)

    Pierson, Nicholas A; Makarov, Alexey A; Strulson, Christopher A; Mao, Yun; Mao, Bing

    2017-05-05

    Development of methodologies for studying protein higher-order structure in solution helps to establish a better understanding of the intrinsic link between protein conformational structure and biological function and activity. The goal of this study was to demonstrate a simultaneous screening approach for global protein conformational changes in solution through the combination of ion mobility spectrometry-mass spectrometry (IMS-MS) with differential hydrogen-deuterium exchange (ΔHDX) on the size-exclusion chromatography (SEC) platform in a single on-line workflow. A semi-automated experimental setup based on the use of SEC on-column conditions allowed for tracking of protein conformational changes in solution as a function of acetonitrile concentration. In this setup, the SEC protein elution data was complemented by the ΔHDX profile which showed global protein conformational changes as a difference in the number of deuterons exchanged to protons. The ΔHDX data, in turn, was complemented by the changes in the drift time by IMS-MS. All three orthogonal techniques were applied for studying global higher-order structure of the proteins ubiquitin, cytochrome c and myoglobin, in solution simultaneously. The described approach allows for the use of a crude sample (or mixture of proteins) and could be suitable for rapid comparison of protein batch-to-batch higher-order structure or for optimizing conditions for enzymatic reactions. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Collaboration across disciplines for sustainability: green chemistry as an emerging multistakeholder community.

    Science.gov (United States)

    Iles, Alastair; Mulvihill, Martin J

    2012-06-05

    Sustainable solutions to our nation's material and energy needs must consider environmental, health, and social impacts while developing new technologies. Building a framework to support interdisciplinary interactions and incorporate sustainability goals into the research and development process will benefit green chemistry and other sciences. This paper explores the contributions that diverse disciplines can provide to the design of greener technologies. These interactions have the potential to create technologies that simultaneously minimize environmental and health impacts by drawing on the combined expertise of students and faculty in chemical sciences, engineering, environmental health, social sciences, public policy, and business.

  11. Reaction Pathways in Catechol/Primary Amine Mixtures: A Window on Crosslinking Chemistry

    Science.gov (United States)

    Yang, Juan; Saggiomo, Vittorio; Velders, Aldrik H.; Cohen Stuart, Martien A.; Kamperman, Marleen

    2016-01-01

    Catechol chemistry is used as a crosslinking tool abundantly in both natural organisms (e.g. mussels, sandcastle worms) and synthetic systems to achieve the desired mechanical properties. Despite this abundance and success, the crosslinking chemistry is still poorly understood. In this study, to simplify the system, yet to capture the essential chemistry, model compounds 4-methyl catechol and propylamine are used. The reaction of 4-methyl catechol (2 mM) with propylamine (6 mM) is carried out in the presence of NaIO4 (2 mM) in 10 mM Na2CO3 aqueous solution. A variety of spectroscopic/spectrometric and chromatographic methods such as 1H NMR, LC-MS, and UV-VIS are used to track the reaction and identify the products/intermediates. It is found that the crosslinking chemistry of a catechol and an amine is both fast and complicated. Within five minutes, more than 60 products are formed. These products encompass 19 different masses ranging from molecular weight of 179 to 704. By combining time-dependent data, it is inferred that the dominant reaction pathways: the majority is formed via aryloxyl-phenol coupling and Michael-type addition, whereas a small fraction of products is formed via Schiff base reactions. PMID:27930671

  12. Reaction Pathways in Catechol/Primary Amine Mixtures: A Window on Crosslinking Chemistry.

    Directory of Open Access Journals (Sweden)

    Juan Yang

    Full Text Available Catechol chemistry is used as a crosslinking tool abundantly in both natural organisms (e.g. mussels, sandcastle worms and synthetic systems to achieve the desired mechanical properties. Despite this abundance and success, the crosslinking chemistry is still poorly understood. In this study, to simplify the system, yet to capture the essential chemistry, model compounds 4-methyl catechol and propylamine are used. The reaction of 4-methyl catechol (2 mM with propylamine (6 mM is carried out in the presence of NaIO4 (2 mM in 10 mM Na2CO3 aqueous solution. A variety of spectroscopic/spectrometric and chromatographic methods such as 1H NMR, LC-MS, and UV-VIS are used to track the reaction and identify the products/intermediates. It is found that the crosslinking chemistry of a catechol and an amine is both fast and complicated. Within five minutes, more than 60 products are formed. These products encompass 19 different masses ranging from molecular weight of 179 to 704. By combining time-dependent data, it is inferred that the dominant reaction pathways: the majority is formed via aryloxyl-phenol coupling and Michael-type addition, whereas a small fraction of products is formed via Schiff base reactions.

  13. Biochip for Real-Time Monitoring of Hepatitis B Virus (HBV) by Combined Loop-Mediated Isothermal Amplification and Solution-Phase Electrochemical Detection

    Science.gov (United States)

    Tien, Bui Quang; Ngoc, Nguyen Thy; Loc, Nguyen Thai; Thu, Vu Thi; Lam, Tran Dai

    2017-06-01

    Accurate in situ diagnostic tests play a key role in patient management and control of most infectious diseases. To achieve this, use of handheld biochips that implement sample handling, sample analysis, and result readout together is an ideal approach. We present herein a fluid-handling biochip for real-time electrochemical monitoring of nucleic acid amplification based on loop-mediated isothermal amplification and real-time electrochemical detection on a microfluidic platform. Intercalation between amplifying DNA and free redox probe in solution phase was used to monitor the number of DNA copies. The whole diagnostic process is completed within 70 min. Our platform offers a fast and easy tool for quantification of viral pathogens in shorter time and with limited risk of all potential forms of cross-contamination. Such diagnostic tools have potential to make a huge difference to the lives of millions of people worldwide.

  14. Removal of Penicillin G by combination of sonolysis and Photocatalytic (sonophotocatalytic) process from aqueous solution: process optimization using RSM (Response Surface Methodology).

    Science.gov (United States)

    Almasi, Ali; Dargahi, Abdollah; Mohamadi, Mitra; Biglari, Hamed; Amirian, Farhad; Raei, Mehdi

    2016-09-01

    Penicillin G (PG) is used in a variety of infectious diseases, extensively. Generally, when antibiotics are introduced into the food chain, they pose a threat to the environment and can risk health outcomes. The aim of the present study was the removal of Penicillin G from an aqueous solution through an integrated system of UV/ZnO and UV/WO3 with Ultrasound pretreatment. In this descriptive-analytical work dealing with the removal of Penicillin G from an aqueous solution, four significant variables, contact time (60-120 min), Penicillin G concentration (50-150 mg/L), ZnO dose (200-400 mg/L), and WO3 dose (100-200 mg/L) were investigated. Experiments were performed in a Pyrex reactor (batch, 1 Lit) with an artificial UV 100-Watt medium pressure mercury lamp, coupled with ultrasound (100 W, 40 KHz) for PG pre-treatment. Chemical Oxygen Demand (COD) was selected to follow the performance of the photo-catalytic process and sonolysis. The experiments were based on a Central Composite Design (CCD) and analyzed by Response Surface Methodology (RSM). A mathematical model of the process was designed according to the proposed degradation scheme. The results showed that the maximum removal of PG occurred in ultrasonic/UV/WO3 in the presence of 50 mg/L WO3 and contact time of 120 minutes. In addition, an increase in the PG concentration caused a decrease in COD removal. As the initial concentration of the catalyst increased, the COD removal also increased. The maximum COD removal (91.3%) achieved by 200 mg/L WO3 and 400 mg/l ZnO, a contact time of 120 minutes, and an antibiotic concentration of 50 mg/L. All of the variables in the process efficiency were found to be significant (p process of sonolysis and photocatalytic (sonophotocatalytic) were applicable and environmentally friendly processes, which preferably can be applied extensively.

  15. New Research Center Will Free Chemistry from Earth's Bonds

    Science.gov (United States)

    2008-10-01

    operates the giant Robert C. Byrd Green Bank Telescope in West Virginia, which has been used to discover ten new interstellar molecules in the past three years, a record unmatched by any other telescope. The NRAO also is the North American partner in the international Atacama Large Millimeter/submillimeter Array (ALMA) project. ALMA is expected to provide an unprecedented ability to study interstellar chemistry when it goes online in 2012. "A central theme of chemistry is to understand how chemical reactions work. Most of our current knowledge of how molecules are formed came from laboratory experiments with solutions. However, in interstellar space, reactions occur in gases and on surfaces, such as on tiny cosmic dust grains. We're going to focus on studying these poorly-understood processes, and thus break chemistry out of our Earth-bound constraints," said Philip Jewell, Deputy Director of the NRAO, and one of the team members. "The combination of experimentalists, theoreticians and radio-telescope observers will allow quick feedback and testing of new ideas and better understanding of what we see in our own and other galaxies," said Anthony Remijan of the NRAO. The new center also will pursue an extensive educational effort, including student programs, new courses at UVa, and displays and outreach activities at the NRAO's Green Bank Science Center and other museums. The University of Virginia is a leading public research university with funding from the National Science Foundation and several other public and private funding organizations. The National Radio Astronomy Observatory is a facility of the National Science Foundation, operated under cooperative agreement by Associated Universities, Inc.

  16. Korean Kimchi Chemistry: A Multicultural Chemistry Connection

    Science.gov (United States)

    Murfin, Brian

    2009-01-01

    Connecting science with different cultures is one way to interest students in science, to relate science to their lives, and at the same time to broaden their horizons in a variety of ways. In the lesson described here, students make kimchi, a delicious and popular Korean dish that can be used to explore many important chemistry concepts,…

  17. Advanced fuel chemistry for advanced engines.

    Energy Technology Data Exchange (ETDEWEB)

    Taatjes, Craig A.; Jusinski, Leonard E.; Zador, Judit; Fernandes, Ravi X.; Miller, James A.

    2009-09-01

    Autoignition chemistry is central to predictive modeling of many advanced engine designs that combine high efficiency and low inherent pollutant emissions. This chemistry, and especially its pressure dependence, is poorly known for fuels derived from heavy petroleum and for biofuels, both of which are becoming increasingly prominent in the nation's fuel stream. We have investigated the pressure dependence of key ignition reactions for a series of molecules representative of non-traditional and alternative fuels. These investigations combined experimental characterization of hydroxyl radical production in well-controlled photolytically initiated oxidation and a hybrid modeling strategy that linked detailed quantum chemistry and computational kinetics of critical reactions with rate-equation models of the global chemical system. Comprehensive mechanisms for autoignition generally ignore the pressure dependence of branching fractions in the important alkyl + O{sub 2} reaction systems; however we have demonstrated that pressure-dependent 'formally direct' pathways persist at in-cylinder pressures.

  18. Mitigation strategies of intergranular corrosion in systems of reactors of water boiling (BWR). Combined action of the chemistry of the hydrogen and the oxygen; Estrategias de mitigacion de la corrosion intergranular en sistemas de reactores de agua en ebullicion (BWR). Accion combinada de la quimica del hidrogeno y del oxigeno

    Energy Technology Data Exchange (ETDEWEB)

    Verdugo, M.

    2015-07-01

    Inter-Granular Stress Corrosion cracking (IGSCC) in austenitic stainless steel and in austenitic nickel-based alloys has been the subject of many studies the aim of which was to resolve one of the main problems faced by BWR nuclear power plants since the 1960s. This corrosion phenomenon is the result of the combined action of three factors: sensitization of the material, high local stresses and an aggressive medium. This paper deals with these factors separately and analyzes the oxidative chemistry of BWR reactors (aggressivity of the medium) as one the main causes if IGSCC. (Author)

  19. Polymeric Medical Sutures: An Exploration of Polymers and Green Chemistry

    Science.gov (United States)

    Knutson, Cassandra M.; Schneiderman, Deborah K.; Yu, Ming; Javner, Cassidy H.; Distefano, Mark D.; Wissinger, Jane E.

    2017-01-01

    With new K-12 national science standards emerging, there is an increased need for experiments that integrate engineering into the context of society. Here we describe a chemistry experiment that combines science and engineering principles while introducing basic polymer and green chemistry concepts. Using medical sutures as a platform for…

  20. IN-PACKAGE CHEMISTRY ABSTRACTION

    Energy Technology Data Exchange (ETDEWEB)

    E. Thomas

    2005-07-14

    This report was developed in accordance with the requirements in ''Technical Work Plan for Postclosure Waste Form Modeling'' (BSC 2005 [DIRS 173246]). The purpose of the in-package chemistry model is to predict the bulk chemistry inside of a breached waste package and to provide simplified expressions of that chemistry as a function of time after breach to Total Systems Performance Assessment for the License Application (TSPA-LA). The scope of this report is to describe the development and validation of the in-package chemistry model. The in-package model is a combination of two models, a batch reactor model, which uses the EQ3/6 geochemistry-modeling tool, and a surface complexation model, which is applied to the results of the batch reactor model. The batch reactor model considers chemical interactions of water with the waste package materials, and the waste form for commercial spent nuclear fuel (CSNF) waste packages and codisposed (CDSP) waste packages containing high-level waste glass (HLWG) and DOE spent fuel. The surface complexation model includes the impact of fluid-surface interactions (i.e., surface complexation) on the resulting fluid composition. The model examines two types of water influx: (1) the condensation of water vapor diffusing into the waste package, and (2) seepage water entering the waste package as a liquid from the drift. (1) Vapor-Influx Case: The condensation of vapor onto the waste package internals is simulated as pure H{sub 2}O and enters at a rate determined by the water vapor pressure for representative temperature and relative humidity conditions. (2) Liquid-Influx Case: The water entering a waste package from the drift is simulated as typical groundwater and enters at a rate determined by the amount of seepage available to flow through openings in a breached waste package.

  1. Persistent Self-Association of Solute Molecules in Solution.

    Science.gov (United States)

    Tang, Weiwei; Mo, Huaping; Zhang, Mingtao; Parkin, Sean; Gong, Junbo; Wang, Jingkang; Li, Tonglei

    2017-11-02

    The structural evolvement of a solute determines the crystallization outcome. The self-association mechanism leading to nucleation, however, remains poorly understood. Our current study explored the solution chemistry of a model compound, tolfenamic acid (TFA), in three different solvents mainly by solution NMR. It was found that hydrogen-bonded pairs of solute-solute or solute-solvent stack with each through forming a much weaker π-π interaction as the concentration increases. Depending on the solvent, configurations of the solution species may be retained in the resultant crystal structure or undergo rearrangement. Yet, the π-π stacking is always retained in the crystal regardless of the solvent used for the crystallization. The finding suggests that nucleation not only involves the primary intermolecular interaction (hydrogen bonding) but also engages the secondary forces in the self-assembly process.

  2. Combined bead polymerization and Cinchona organocatalyst immobilization by thiol–ene addition

    Directory of Open Access Journals (Sweden)

    Kim A. Fredriksen

    2012-07-01

    Full Text Available In this work, we report an unusually concise immobilization of Cinchona organocatalysts using thiol–ene chemistry, in which catalyst immobilization and bead polymerization is combined in a single step. A solution of azo initiator, polyfunctional thiol, polyfunctional alkene and an unmodified Cinchona-derived organocatalyst in a solvent is suspended in water and copolymerized on heating by thiol–ene additions. The resultant spherical and gel-type polymer beads have been evaluated as organocatalysts in catalytic asymmetric transformations.

  3. Combined bead polymerization and Cinchona organocatalyst immobilization by thiol-ene addition.

    Science.gov (United States)

    Fredriksen, Kim A; Kristensen, Tor E; Hansen, Tore

    2012-01-01

    In this work, we report an unusually concise immobilization of Cinchona organocatalysts using thiol-ene chemistry, in which catalyst immobilization and bead polymerization is combined in a single step. A solution of azo initiator, polyfunctional thiol, polyfunctional alkene and an unmodified Cinchona-derived organocatalyst in a solvent is suspended in water and copolymerized on heating by thiol-ene additions. The resultant spherical and gel-type polymer beads have been evaluated as organocatalysts in catalytic asymmetric transformations.

  4. Annual Report 1984. Chemistry Department

    DEFF Research Database (Denmark)

    Funck, Jytte; Nielsen, Ole John

    This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1984 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry, an......, analytical- and organic chemistry, environmental chemistry, polymer chemistry, geochemistry and waste disposal, radical chemistry, positron annihilation, mineral processing, and general.......This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1984 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry...

  5. Evaluating the effects of variable water chemistry on bacterial transport during infiltration

    Science.gov (United States)

    Zhang, Haibo; Nordin, Nahjan Amer; Olson, Mira S.

    2013-07-01

    Bacterial infiltration through the subsurface has been studied experimentally under different conditions of interest and is dependent on a variety of physical, chemical and biological factors. However, most bacterial transport studies fail to adequately represent the complex processes occurring in natural systems. Bacteria are frequently detected in stormwater runoff, and may present risk of microbial contamination during stormwater recharge into groundwater. Mixing of stormwater runoff with groundwater during infiltration results in changes in local solution chemistry, which may lead to changes in both bacterial and collector surface properties and subsequent bacterial attachment rates. This study focuses on quantifying changes in bacterial transport behavior under variable solution chemistry, and on comparing the influences of chemical variability and physical variability on bacterial attachment rates. Bacterial attachment rate at the soil-water interface was predicted analytically using a combined rate equation, which varies temporally and spatially with respect to changes in solution chemistry. Two-phase Monte Carlo analysis was conducted and an overall input-output correlation coefficient was calculated to quantitatively describe the importance of physiochemical variation on the estimates of attachment rate. Among physical variables, soil particle size has the highest correlation coefficient, followed by porosity of the soil media, bacterial size and flow velocity. Among chemical variables, ionic strength has the highest correlation coefficient. A semi-reactive microbial transport model was developed within HP1 (HYDRUS1D-PHREEQC) and applied to column transport experiments with constant and variable solution chemistries. Bacterial attachment rates varied from 9.10 × 10- 3 min- 1 to 3.71 × 10- 3 min- 1 due to mixing of synthetic stormwater (SSW) with artificial groundwater (AGW), while bacterial attachment remained constant at 9.10 × 10- 3 min- 1 in a

  6. Polymer chemistry: Not lost in translation

    Science.gov (United States)

    O'Reilly, Rachel K.

    2013-04-01

    Strategies for making sequence-controlled polymers in the laboratory are really quite primitive in comparison with those used in nature. By combining concepts from natural systems and synthetic polymer chemistry, it has now been shown that DNA codes can be translated into non-nucleic-acid polymers with defined sequences.

  7. Mathematics for physical chemistry

    CERN Document Server

    Mortimer, Robert G

    2013-01-01

    Mathematics for Physical Chemistry is the ideal supplementary text for practicing chemists and students who want to sharpen their mathematics skills while enrolled in general through physical chemistry courses. This book specifically emphasizes the use of mathematics in the context of physical chemistry, as opposed to being simply a mathematics text. This 4e includes new exercises in each chapter that provide practice in a technique immediately after discussion or example and encourage self-study. The early chapters are constructed around a sequence of mathematical topics, wit

  8. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 1 covers papers on the advances of gas phase ion chemistry. The book discusses the advances in flow tubes and the measurement of ion-molecule rate coefficients and product distributions; the ion chemistry of the earth's atmosphere; and the classical ion-molecule collision theory. The text also describes statistical methods in reaction dynamics; the state selection by photoion-photoelectron coincidence; and the effects of temperature and pressure in the kinetics of ion-molecule reactions. The energy distribution in the unimolecular decomposition of ions, as well

  9. Spatially Resolved Artificial Chemistry

    DEFF Research Database (Denmark)

    Fellermann, Harold

    2009-01-01

    Although spatial structures can play a crucial role in chemical systems and can drastically alter the outcome of reactions, the traditional framework of artificial chemistry is a well-stirred tank reactor with no spatial representation in mind. Advanced method development in physical chemistry has...... made a class of models accessible to the realms of artificial chemistry that represent reacting molecules in a coarse-grained fashion in continuous space. This chapter introduces the mathematical models of Brownian dynamics (BD) and dissipative particle dynamics (DPD) for molecular motion and reaction...

  10. Experiments in physical chemistry

    CERN Document Server

    Wilson, J M; Denaro, A R

    1968-01-01

    Experiments in Physical Chemistry, Second Edition provides a compilation of experiments concerning physical chemistry. This book illustrates the link between the theory and practice of physical chemistry. Organized into three parts, this edition begins with an overview of those experiments that generally have a simple theoretical background. Part II contains experiments that are associated with more advanced theory or more developed techniques, or which require a greater degree of experimental skill. Part III consists of experiments that are in the nature of investigations wherein these invest

  11. Combined application of nasogastric tubes and nasointestinal tubes in neurosurgical intensive care patients with stress ulceration: a novel solution to treatment and early enteral nutrition.

    Science.gov (United States)

    Lu, Tianshu; Guan, Jingyu

    2016-01-01

    Stress ulcers occur frequently in neurosurgical intensive care patients and can pose serious risks. We summarized the clinical experience of the combined application of nasointestinal tubes for early restoration of enteral nutrition and of nasogastric (NG) tubes for stress ulceration treatment in patients hospitalized in a neurosurgical intensive care unit. From January 2011 to June 2011, a series of 67 patients with stress ulceration hospitalized in a neurosurgical intensive care unit were randomized to two groups. The control group (33 patients) received treatment with NG tube decompression and drainage according to international guidelines, and parenteral nutrition was changed to enteral feeding until there was no grossly visible blood in the NG tube. The nasointestinal tube group (34 patients) received treatment combining application of NG tubes and nasointestinal tubes. Drainage was performed with NG tubes as in the control group, with concurrent placement of nasointestinal tubes. Duration until resolution of stress ulceration and days until start of enteral nutrition were compared between the two groups. Duration until resolution of stress ulceration was 4.5 days in the control group and 4.3 days in the nasointestinal tube group. There was no difference between the two groups (P > 0.05). Duration until start of enteral nutrition was 4.5 days in the control group and 1 day in the nasointestinal tube group. There was an obvious difference between the two groups (P tubes and nasointestinal tubes in neurosurgical intensive care patients with stress ulceration is an effective means of treating stress ulceration and restoring early enteral nutrition.

  12. Electronic and nuclear structural snapshots in ligand dissociation and recombination processes of iron porphyrin in solution: a combined optical/X-ray approach.

    Science.gov (United States)

    Mara, Michael W; Shelby, Megan; Stickrath, Andrew; Harpham, Mike; Huang, Jier; Zhang, Xiaoyi; Hoffman, Brian M; Chen, Lin X

    2013-11-14

    The photodissociation and recombination of CO and 1-methylimidazole (Im) from iron protoporphyrin IX (FePP-ImCO) dissolved in a 30% v/v aqueous solution of Im was studied using ultrafast optical transient absorption (TA) and X-ray transient absorption (XTA) spectroscopies. FePP-ImCO was shown to lose the CO ligand upon excitation at the Q bands, with 3.8 ps vibrational cooling and 21.6 ps intersystem crossing time constants derived from optical TA experiments, followed by ligation of a second Im on the nanosecond time scale. The penta-coordinate FePP-Im intermediate which forms following CO dissociation adopts a square pyramidal geometry with a "domed" iron center that is reminiscent of that formed upon loss of CO from carbonmonoxymyoglobin (MbCO). Unlike MbCO, which typically retains its newly generated penta-coordinated geometry until CO recombination, FePP can adopt a hexa-coordinate geometry by binding an additional Im ligand (FePP-(Im)2), allowing the porphyrin to exist in the low-spin electronic state even without the CO attached. The second Im ligand remains bound until CO recombination occurs with a time constant of 283 μs. The photodissociated states of FePP-ImCO and MbCO 100 ps after photoexcitation have similar iron site geometries, implying that the protein matrix in MbCO maintains minimum potential energy in the heme center despite the large-scale reorganization in the protein secondary and tertiary structure that arises from the dynamic active site/matrix interaction.

  13. Effectiveness of a combined (4% chlorhexidine digluconate shampoo and solution) protocol in MRS and non-MRS canine superficial pyoderma: a randomized, blinded, antibiotic-controlled study.

    Science.gov (United States)

    Borio, Stefano; Colombo, Silvia; La Rosa, Giuseppe; De Lucia, Michela; Damborg, Peter; Guardabassi, Luca

    2015-10-01

    There is a lack of studies comparing topical antiseptics to systemic antibiotics in the treatment of canine superficial pyoderma. To compare the efficacy of topical chlorhexidine with systemic amoxicillin-clavulanic acid for the treatment of canine superficial pyoderma. A randomized controlled trial was conducted in dogs with superficial pyoderma. Group T (n = 31) was treated topically with 4% chlorhexidine digluconate shampoo (twice weekly) and solution (once daily) for 4 weeks. Group S (n = 20) was treated orally with amoxicillin-clavulanic acid (25 mg/kg) twice daily for 4 weeks. Bacterial culture and susceptibility testing were performed on clinical specimens collected before treatment. Severity of lesions and number of intracellular bacteria were evaluated using four-point scales to calculate a total pyoderma score for each dog. Pruritus was assessed by owners using a visual analog scale (range 0-10). Scores were analysed for statistical differences between groups T and S. Staphylococcus pseudintermedius was isolated from 48 dogs, including eight meticillin-resistant strains (MRSP). Although the number of dogs was small, no significant differences in pyoderma and pruritus scores were observed between groups throughout the study except for day 1, when group S had a significantly higher total score than group T (P = 0.03). Treatment with chlorhexidine products resulted in resolution of clinical signs in all dogs including those infected with MRSP. Topical therapy with chlorhexidine digluconate products may be as effective as systemic therapy with amoxicillin-clavulanic acid. This finding supports the current recommendations to use topical antiseptics alone for the management of superficial pyoderma. © 2015 The Authors. Veterinary Dermatology published by John Wiley & Sons Ltd on behalf of the ESVD and ACVD.

  14. Solvents and solvent effects in organic chemistry

    National Research Council Canada - National Science Library

    Reichardt, C; Welton, T

    2011-01-01

    ... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Solute-Solvent Interactions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Solutions...

  15. Chemistry of fast electrons

    Science.gov (United States)

    Maximoff, Sergey N.; Head-Gordon, Martin P.

    2009-01-01

    A chemicurrent is a flux of fast (kinetic energy ≳ 0.5−1.3 eV) metal electrons caused by moderately exothermic (1−3 eV) chemical reactions over high work function (4−6 eV) metal surfaces. In this report, the relation between chemicurrent and surface chemistry is elucidated with a combination of top-down phenomenology and bottom-up atomic-scale modeling. Examination of catalytic CO oxidation, an example which exhibits a chemicurrent, reveals 3 constituents of this relation: The localization of some conduction electrons to the surface via a reduction reaction, 0.5 O2 + δe− → Oδ− (Red); the delocalization of some surface electrons into a conduction band in an oxidation reaction, Oδ− + CO → CO2δ− → CO2 + δe− (Ox); and relaxation without charge transfer (Rel). Juxtaposition of Red, Ox, and Rel produces a daunting variety of metal electronic excitations, but only those that originate from CO2 reactive desorption are long-range and fast enough to dominate the chemicurrent. The chemicurrent yield depends on the universality class of the desorption process and the distribution of the desorption thresholds. This analysis implies a power-law relation with exponent 2.66 between the chemicurrent and the heat of adsorption, which is consistent with experimental findings for a range of systems. This picture also applies to other oxidation-reduction reactions over high work function metal surfaces. PMID:19561296

  16. Chemistry with a Peel.

    Science.gov (United States)

    Borer, Londa; Larsen, Eric

    1997-01-01

    Presents experiments that introduce natural product chemistry into high school classrooms. In the laboratory activities, students isolate and analyze the oil in orange peels. Students also perform a steam distillation and learn about terpenes. (DDR)

  17. Indicators: Soil Chemistry

    Science.gov (United States)

    The chemical makeup of the soil can provide information on wetland condition, wetland water quality and services being provided by the wetland ecosystem. Analyzing soil chemistry reveals if the soil is contaminated with a toxic chemical or heavy metal.

  18. Microfluidics in inorganic chemistry.

    Science.gov (United States)

    Abou-Hassan, Ali; Sandre, Olivier; Cabuil, Valérie

    2010-08-23

    The application of microfluidics in chemistry has gained significant importance in the recent years. Miniaturized chemistry platforms provide controlled fluid transport, rapid chemical reactions, and cost-saving advantages over conventional reactors. The advantages of microfluidics have been clearly established in the field of analytical and bioanalytical sciences and in the field of organic synthesis. It is less true in the field of inorganic chemistry and materials science; however in inorganic chemistry it has mostly been used for the separation and selective extraction of metal ions. Microfluidics has been used in materials science mainly for the improvement of nanoparticle synthesis, namely metal, metal oxide, and semiconductor nanoparticles. Microfluidic devices can also be used for the formulation of more advanced and sophisticated inorganic materials or hybrids.

  19. Supplemental instruction in chemistry

    Science.gov (United States)

    Lundeberg, Mary A.

    This study was designed to measure some effects of supplemental instruction in chemistry. Supplemental instruction is a peer-led cooperative learning program that encourages students to develop conceptual understanding by articulating both understandings and misconceptions in a think-aloud fashion. Supplemental instruction was offered three hours weekly outside of class and lab time for students in four classes of General Organic and Biological Chemistry. Over a two-year period 108 students volunteered to participate in this program; 45 students did not participate. As measured by final grades in chemistry and responses to a questionnaire, supplemental instruction was effective in increasing students' achievement in chemistry. Further research is needed to determine the in-depth effects of supplemental instruction on students' learning, problem solving, and self-esteem.

  20. Electrostatics in Chemistry

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 4; Issue 7. Electrostatics in Chemistry - Molecular Electrostatic Potential: Visualization and Topography. Shridhar R Gadre Pravin K Bhadane. Series Article Volume 4 Issue 7 July 1999 pp 14-23 ...

  1. Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.

    Science.gov (United States)

    Pirojsirikul, Teerapong; Götz, Andreas W; Weare, John; Walker, Ross C; Kowalski, Karol; Valiev, Marat

    2017-07-05

    Combined quantum mechanical molecular mechanics (QM/MM) calculations have become a popular methodology for efficient and accurate description of large molecular systems. In this work we introduce our development of a QM/MM framework based on two well-known codes-NWChem and AMBER. As an initial application area we are focused on excited state properties of small molecules in an aqueous phase using an analogue of the green fluorescent protein (GFP) chromophore as a particular test case. Our approach incorporates high level coupled cluster theory for the analysis of excited states providing a reliable theoretical analysis of effects of an aqueous solvation environment on the photochemical properties of the GFP chromophore. Using a systematic approach, which involves comparison of gas phase and aqueous phase results for different protonation states and conformations, we resolve existing uncertainties regarding the theoretical interpretation of experimental data. We observe that the impact of aqueous environment on charged states generally results in blue shifts of the absorption spectra, but the magnitude of the effect is sensitive to both protonation state and conformation and can be rationalized based on charge movement into the area of higher/lower external electrostatic potentials. At neutral pH levels the experimentally observed absorption signal is most likely coming from the phenol protonated form. Our results also show that the high level electron correlated method is essential for a proper description of excited states of GFP. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  2. The solution of the two-dimensional inverse heat transfer problem with the use of the FEM in combination with Trefftz functions

    Directory of Open Access Journals (Sweden)

    Maciejewska Beata

    2012-04-01

    Full Text Available The aim of this paper is to determine the boiling heat transfer coefficient for the cooling liquid flow in a rectangular minichannel with asymmetric heating. The main part of the test section is made up of a vertical minichannel of 1.0 mm depth. The heating foil on the side of the fluid flowing in the minichannel is singlesided enhanced on the selected area. The experiment is carried out with FC-72. The investigations focus on the transition from single-phase forced convection to nucleate boiling, that is, from the zone of boiling incipience further to developed boiling. Owing to the liquid crystal layer located on the heating surface contacting the glass, it is possible to measure the heating wall temperature distribution while increasing the heat flux transferred to the liquid flowing in the minichannel. The objective of the calculations is to evaluate a heat transfer model and numerical approach to solving the inverse boundary problem, and to calculate the heat transfer coefficient. This problem has been solved by means the finite element method in combination with Trefftz functions (FEMT. Trefftz functions are used to construct base functions in Hermite space of the finite element.

  3. Combining Personality Traits with Traditional Risk Factors for Coronary Stenosis: An Artificial Neural Networks Solution in Patients with Computed Tomography Detected Coronary Artery Disease

    Directory of Open Access Journals (Sweden)

    Angelo Compare

    2013-01-01

    Full Text Available Background. Coronary artery disease (CAD is a complex, multifactorial disease in which personality seems to play a role but with no definition in combination with other risk factors. Objective. To explore the nonlinear and simultaneous pathways between traditional and personality traits risk factors and coronary stenosis by Artificial Neural Networks (ANN data mining analysis. Method. Seventy-five subjects were examined for traditional cardiac risk factors and personality traits. Analyses were based on a new data mining method using a particular artificial adaptive system, the autocontractive map (AutoCM. Results. Several traditional Cardiovascular Risk Factors (CRF present significant relations with coronary artery plaque (CAP presence or severity. Moreover, anger turns out to be the main factor of personality for CAP in connection with numbers of traditional risk factors. Hidden connection map showed that anger, hostility, and the Type D personality subscale social inhibition are the core factors related to the traditional cardiovascular risk factors (CRF specifically by hypertension. Discussion. This study shows a nonlinear and simultaneous pathway between traditional risk factors and personality traits associated with coronary stenosis in CAD patients without history of cardiovascular disease. In particular, anger seems to be the main personality factor for CAP in addition to traditional risk factors.

  4. Development and Validation of a Stability-Indicating HPLC Method for the Simultaneous Determination of Florfenicol and Flunixin Meglumine Combination in an Injectable Solution.

    Science.gov (United States)

    Batrawi, Nidal; Naseef, Hani; Al-Rimawi, Fuad

    2017-01-01

    The combination of the powerful antimicrobial agent florfenicol and the nonsteroidal anti-inflammatory flunixin meglumine is used for the treatment of bovine respiratory disease (BRD) and control of BRD-associated pyrexia, in beef and nonlactating dairy cattle. This study describes the development and validation of an HPLC-UV method for the simultaneous determination of florfenicol and flunixin, in an injectable preparation with a mixture of excipients. The proposed RP-HPLC method was developed by a reversed phase- (RP-) C18e (250 mm × 4.6 mm, 5  μ m) column at room temperature, with an isocratic mobile phase of acetonitrile and water mixture, and pH was adjusted to 2.8 using diluted phosphoric acid, a flow rate of 1.0 mL/min, and ultraviolet detection at 268 nm. The stability-indicating method was developed by exposing the drugs to stress conditions of acid and base hydrolysis, oxidation, photodegradation, and thermal degradation; the obtained degraded products were successfully separated from the APIs. This method was validated in accordance with FDA and ICH guidelines and showed excellent linearity, accuracy, precision, specificity, robustness, LOD, LOQ, and system suitability results within the acceptance criteria.

  5. Development and Validation of a Stability-Indicating HPLC Method for the Simultaneous Determination of Florfenicol and Flunixin Meglumine Combination in an Injectable Solution

    Directory of Open Access Journals (Sweden)

    Nidal Batrawi

    2017-01-01

    Full Text Available The combination of the powerful antimicrobial agent florfenicol and the nonsteroidal anti-inflammatory flunixin meglumine is used for the treatment of bovine respiratory disease (BRD and control of BRD-associated pyrexia, in beef and nonlactating dairy cattle. This study describes the development and validation of an HPLC-UV method for the simultaneous determination of florfenicol and flunixin, in an injectable preparation with a mixture of excipients. The proposed RP-HPLC method was developed by a reversed phase- (RP- C18e (250 mm × 4.6 mm, 5 μm column at room temperature, with an isocratic mobile phase of acetonitrile and water mixture, and pH was adjusted to 2.8 using diluted phosphoric acid, a flow rate of 1.0 mL/min, and ultraviolet detection at 268 nm. The stability-indicating method was developed by exposing the drugs to stress conditions of acid and base hydrolysis, oxidation, photodegradation, and thermal degradation; the obtained degraded products were successfully separated from the APIs. This method was validated in accordance with FDA and ICH guidelines and showed excellent linearity, accuracy, precision, specificity, robustness, LOD, LOQ, and system suitability results within the acceptance criteria.

  6. Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Pirojsirikul, Teerapong [Department of Chemistry and Biochemistry, University of California San Diego, 9500 Gilman Drive La Jolla California 92093; Götz, Andreas W. [San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Drive La Jolla California 92093; Weare, John [Department of Chemistry and Biochemistry, University of California San Diego, 9500 Gilman Drive La Jolla California 92093; Walker, Ross C. [Department of Chemistry and Biochemistry, University of California San Diego, 9500 Gilman Drive La Jolla California 92093; GlaxoSmithKline, 1250 S. Collegeville Road Collegeville Pennsylvania 19426; Kowalski, Karol [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P. O. Box 999 Richland Washington 99352; Valiev, Marat [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P. O. Box 999 Richland Washington 99352

    2017-05-03

    Green Fluorescent Protein (GFP) is a widely used fluorescent biomarker for the study of biological systems. Our investigation is focused on providing a reliable theoretical description of the GFP chromophore, the photochemical properties of which can be influenced through both the surrounding protein environment and pH levels. In this work we are specifically addressing the effect of an aqueous solvation environment , where a number of experimental measurements have been performed. Our approach is based on a combined quantum mechanics molecular mechanics (QM/MM) methodology, which incorporates high level coupled cluster theory for the analysis of excited states. It also presents the first application of the newly developed NWChem/AMBER QM/MM interface. Using a systematic approach, which involves comparison of gas phase and aqueous results for different protonation states and conformations, we have resolved existing uncertainties regarding theoretical interpretation of the experimental data. We observe that the impact of aqueous environment on charged states generally results in blue shifts, but the magnitude of the effect is sensitive to charge state and conformation and can be rationalized based on charge movement into the area of higher/lower external electrostatic potentials. At neutral pH levels the experimentally observed absorption signal is most likely coming from the phenol protonated form. Our results also show that the high level coupled description is essential for proper description of excited states of GFP.

  7. Connecting Acids and Bases with Encapsulation... and Chemistry with Nanotechnology

    Science.gov (United States)

    Criswell, Brett

    2007-01-01

    The features and the development of various new acids and bases activity sets that combines chemistry with nanotechnology are being described. These sets lead to the generation of many nanotechnology-based pharmaceuticals for the treatment of various diseases.

  8. Online Chemistry Modules: Interaction and Effective Faculty Facilitation

    Science.gov (United States)

    Slocum, Laura E.; Towns Marcy Hamby; Zielinski, Theresa Julia

    2004-01-01

    Computer supported collaborative learning, cooperative learning combined with electronic communication, physical chemistry online modules, use of discussion boards, its advantages and limitations are experimented and discussed. The most important finding is the example of effective online faculty facilitation and interaction.

  9. Microfluidics for High School Chemistry Students.

    Science.gov (United States)

    Hemling, Melissa; Crooks, John A; Oliver, Piercen M; Brenner, Katie; Gilbertson, Jennifer; Lisensky, George C; Weibel, Douglas B

    2014-01-14

    We present a laboratory experiment that introduces high school chemistry students to microfluidics while teaching fundamental properties of acid-base chemistry. The procedure enables students to create microfluidic systems using nonspecialized equipment that is available in high school classrooms and reagents that are safe, inexpensive, and commercially available. The experiment is designed to ignite creativity and confidence about experimental design in a high school chemistry class. This experiment requires a computer program (e.g., PowerPoint), Shrinky Dink film, a readily available silicone polymer, weak acids, bases, and a colorimetric pH indicator. Over the span of five 45-min class periods, teams of students design and prepare devices in which two different pH solutions mix in a predictable way to create five different pH solutions. Initial device designs are instructive but rarely optimal. During two additional half-class periods, students have the opportunity to use their initial observations to redesign their microfluidic systems to optimize the outcome. The experiment exposes students to cutting-edge science and the design process, and solidifies introductory chemistry concepts including laminar flow, neutralization of weak acids-bases, and polymers.

  10. Determination of binding properties of ampicillin in drug-human serum albumin standard solution using N-vinylpyrrolidone copolymer combined with the micellar systems.

    Science.gov (United States)

    Stępnik, Katarzyna E; Malinowska, Irena

    2017-01-01

    It is well-known that only the unbound (free) drug fraction can achieve a pharmacological effect. Therefore the determination of free drug concentration is a very important issue in the field of pharmacology. In this study poly-1-vinyl-2-pyrrolidone (VP) crosslinked with divinylbenzene (DVB) compared with the micellar liquid chromatography (MLC) with and without pre-made drug adsorption was used for quantitative analysis of free ampicillin concentration in the standard solution of drug-human serum albumin owing to its ability to block protein adsorption. The commonly recognized adsorption method based on drug adsorption on VP-DVB has been compared to the entirely new application of MLC with direct sample injection (DSI) not requiring pre-made adsorption. Micellar aggregates are able to solubilize various compounds therefore micellar environment can be used for direct determination of free drug concentration. The obtained results show that the free drug concentration values obtained in the micellar systems based on cetyltrimethylammonium bromide (CTAB) (93.98μgL-1, 78.3%) as well as on polyoxyethylene (23) lauryl ether (Brij35) (91.15μgL-1, 75.9%) are similar to those obtained after the drug adsorption on VP-DVB using both RP-HPLC (95.85μgmL-1, 79.9%) and spectrophotometry (96.47μgmL-1, 80.4%). However, only %PPB (% plasma protein binding) value calculated on the basis of Brij35 retention factor is similar to the literature data. The obtained results are within the analytical range of % of free drug concentration. Therefore N-vinylpyrrolidone copolymer as well as micellar system based on the non-ionic surfactant can be successfully applied for determination of free drug concentration. Moreover, the new application of MLC with DSI can be recognized as a promising, fast and simple method for quantitative determination of free drug concentration. Copyright © 2016 Elsevier B.V. All rights reserved.

  11. Drug incompatibility chemistry.

    Science.gov (United States)

    Newton, David W

    2009-02-15

    The chemical interactions that cause drug incompatibility in solutions, with emphasis on the acid-base and ionized-nonionized forms of organic, weak, electrolyte drugs, are examined. When the dilution or mixing of the salt or ionized forms of organic drugs results in precipitation, the most likely cause is formation of the nonionized drug forms. More than 90% of drugs are organic, weak electrolytes, especially those compounded, manufactured, or reconstituted as injections in predominantly ionized or salt forms. Acid-base reactions are the most common causes of drug incompatibility as precipitation of nonionized drug forms. Precipitation is likely when oppositely charged, organic drug ions that contain aromatic rings are combined in relatively strong concentrations. Salts of polyvalent anions and cations are generally less soluble than salts in which both ions are monovalent or in which one ion is monovalent and its opposite ion is polyvalent. The most clinically important potential precipitates among these ions are dibasic and monohydrogen calcium phosphate. Incompatibility of drug and nutrient injections is clinically hazardous. Knowledge of products' chemical facts, organic acid-base equilibria in relation to ionization and nonionization and aqueous solubility, and ranges of pH and ingredient strength from United States Pharmacopeia monographs and product labeling is the foundation of expertise in drug incompatibility. Precipitation in injectable drug solutions should be suspected, particularly when oppositely charged drug salts are mixed in relatively strong concentrations and when pH values of dilutions create more than 1% of nonionized drug forms.

  12. Alternative solution model for the ternary carbonate system CaCO3 - MgCO3 - FeCO3 - II. Calibration of a combined ordering model and mixing model

    Science.gov (United States)

    McSwiggen, P.L.

    1993-01-01

    Earlier attempts at solution models for the ternary carbonate system have been unable to adequately accommodate the cation ordering which occurs in some of the carbonate phases. The carbonate solution model of this study combines a Margules type of interaction model with a Bragg-Williams type of ordering model. The ordering model determines the equilibrium state of order for a crystal, from which the cation distribution within the lattice can be obtained. The interaction model addresses the effect that mixing different cation species within a given cation layer has on the total free energy of the system. An ordering model was derived, based on the Bragg-Williams approach; it is applicable to ternary systems involving three cations substituting on two sites, and contains three ordering energy parameters (WCaMg, WCaFe, and WCaMgFe). The solution model of this study involves six Margules-type interaction parameters (W12, W21, W13, W31, W23, and W32). Values for the two sets of energy parameters were calculated from experimental data and from compositional relationships in natural assemblages. ?? 1993 Springer-Verlag.

  13. Production de minitubercules de pomme de terre par hydroponie: évaluation d'un système combinant les techniques NFT et Gravel Culture pour deux types de solutions nutritives

    Directory of Open Access Journals (Sweden)

    Rolot J.L.

    2002-01-01

    Full Text Available Potato minituber production through hydropony: assessment of a system combining the NFT and Gravel Culture techniques for two types of nutrient solutions. The potato minituber production is the classical intermediate stage enabling field use of potato materials with an in vitro origin. This production of minitubers may be achieved through various techniques. Most often however they are based upon bedding vitroplantlets or vitroplantlets cuttings in an organic substratum which is disinfected or not. The soilless culture of plants stemming from vitrotubers to produce minitubers with a superior health quality was tested within a hydroponic system. Two types of nutrient solutions were compared: a nitrogen rich one (NPK, mg/l, 180-40-300 and a phosphorus rich one (NPK, mg/l, 60-150-300. In order to initiate the cultures, presprouting microtubers of several varieties (Bintje, Kennebec, Spunta, Saturna, Desiree and Gasore were used. Multiplication rates ranged between 13.2 (Saturna and 3.8 (Kennebec minitubers with a grade higher than 10 mm (more than 1.5 g. As the selected density of the plants was 59 plants per square metre, the yield per square metre varied from 224 to 779 minitubers with a grade higher than 10 mm. The obtained number of minitubers depended especially on the variety. The phosphorus enrichment of the nutrient solution induced an increased number of minitubers produced with a grade higher than 15 mm (more than 5 g. The health state of the produced tubers was excellent.

  14. Applications of supramolecular chemistry

    CERN Document Server

    Schneider, Hans-Jörg

    2012-01-01

    ""The time is ripe for the present volume, which gathers thorough presentations of the numerous actually realized or potentially accessible applications of supramolecular chemistry by a number of the leading figures in the field. The variety of topics covered is witness to the diversity of the approaches and the areas of implementation…a broad and timely panorama of the field assembling an eminent roster of contributors.""-Jean-Marie Lehn, 1987 Noble Prize Winner in Chemistry

  15. Fundamentals of quantum chemistry

    CERN Document Server

    House, J E

    2004-01-01

    An introduction to the principles of quantum mechanics needed in physical chemistry. Mathematical tools are presented and developed as needed and only basic calculus, chemistry, and physics is assumed. Applications include atomic and molecular structure, spectroscopy, alpha decay, tunneling, and superconductivity. New edition includes sections on perturbation theory, orbital symmetry of diatomic molecules, the Huckel MO method and Woodward/Hoffman rules as well as a new chapter on SCF and Hartree-Fock methods. * This revised text clearly presents basic q

  16. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 2 covers the advances in gas phase ion chemistry. The book discusses the stabilities of positive ions from equilibrium gas-phase basicity measurements; the experimental methods used to determine molecular electron affinities, specifically photoelectron spectroscopy, photodetachment spectroscopy, charge transfer, and collisional ionization; and the gas-phase acidity scale. The text also describes the basis of the technique of chemical ionization mass spectrometry; the energetics and mechanisms of unimolecular reactions of positive ions; and the photodissociation

  17. Tropical Soil Chemistry

    DEFF Research Database (Denmark)

    Borggaard, Ole K.

    and environmental protection. Tropical Soil Chemistry by Ole K. Borggaard provides an overview of the composition, occurrence, properties, processes, formation, and environmental vulnerability of various tropical soil types (using American Soil Taxonomy for classification). The processes and the external factors...... soil chemical issues are also presented to assess when, why, and how tropical soils differ from soils in other regions. This knowledge can help agricultural specialists in the tropics establish sustainable crop production. Readers are assumed to be familiar with basic chemistry, physics...

  18. Impact of surface chemistry

    Science.gov (United States)

    Somorjai, Gabor A.; Li, Yimin

    2011-01-01

    The applications of molecular surface chemistry in heterogeneous catalyst technology, semiconductor-based technology, medical technology, anticorrosion and lubricant technology, and nanotechnology are highlighted in this perspective. The evolution of surface chemistry at the molecular level is reviewed, and the key roles of surface instrumentation developments for in situ studies of the gas–solid, liquid–solid, and solid–solid interfaces under reaction conditions are emphasized. PMID:20880833

  19. Electrolyte chemistry control in electrodialysis processing

    Science.gov (United States)

    Hayes, Thomas D.; Severin, Blaine F.

    2017-12-26

    Methods for controlling electrolyte chemistry in electrodialysis units having an anode and a cathode each in an electrolyte of a selected concentration and a membrane stack disposed therebetween. The membrane stack includes pairs of cationic selective and anionic membranes to segregate increasingly dilute salts streams from concentrated salts stream. Electrolyte chemistry control is via use of at least one of following techniques: a single calcium exclusionary cationic selective membrane at a cathode cell boundary, an exclusionary membrane configured as a hydraulically isolated scavenger cell, a multivalent scavenger co-electrolyte and combinations thereof.

  20. The surface chemistry of rutile in technologically relevant environments

    Science.gov (United States)

    Song, Anqi

    -assembled benzoate monolayer was prepared on the near-perfect rutile (110) surfaces using simple solution chemistry. The monolayer remained free of contamination in air for tens of minutes. Surface science techniques combined with computations revealed that the phenyl rings adopted an edge-to-face tetrameric geometry with their four nearest neighbors. Adjacent molecules tilted towards each other across Ti atom rows, leading to the formation of a paired structure as observed in scanning tunneling microscopy images. The stability of the monolayer is a result of the strong bidentate bonding to unsaturated Ti atoms and the pi-pi interactions between the benzoate molecules.

  1. Amphoteric Aqueous Hafnium Cluster Chemistry.

    Science.gov (United States)

    Goberna-Ferrón, Sara; Park, Deok-Hie; Amador, Jenn M; Keszler, Douglas A; Nyman, May

    2016-05-17

    Selective dissolution of hafnium-peroxo-sulfate films in aqueous tetramethylammonium hydroxide enables extreme UV lithographic patterning of sub-10 nm HfO2 structures. Hafnium speciation under these basic conditions (pH>10), however, is unknown, as studies of hafnium aqueous chemistry have been limited to acid. Here, we report synthesis, crystal growth, and structural characterization of the first polynuclear hydroxo hafnium cluster isolated from base, [TMA]6 [Hf6 (μ-O2 )6 (μ-OH)6 (OH)12 ]⋅38 H2 O. The solution behavior of the cluster, including supramolecular assembly via hydrogen bonding is detailed via small-angle X-ray scattering (SAXS) and electrospray ionization mass spectrometry (ESI-MS). The study opens a new chapter in the aqueous chemistry of hafnium, exemplifying the concept of amphoteric clusters and informing a critical process in single-digit-nm lithography. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Aromatic, Alphatic, Enigmatic: The Chemistry of Titan

    Science.gov (United States)

    Horst, Sarah

    2017-10-01

    The extraordinary complexity of Titan’s atmospheric chemistry far surpasses that of any other solar system atmosphere. With its thick N2 atmosphere and stable bodies of liquid on its surface, Titan also possesses many physical processes that are similar to those that occur on Earth. The connection between Titan’s surface and atmosphere is unique in our solar system; atmospheric chemistry produces materials that are deposited on the surface and subsequently altered by surface-atmosphere interactions such as aeolian and fluvial processes resulting in the formation of extensive dune fields and expansive lakes and seas. Titan’s atmosphere is favorable for organic haze formation, which combined with the presence of some oxygen-bearing molecules indicates that Titan’s atmosphere may produce molecules of prebiotic interest. The combination of organics and liquid, in the form of water in a subsurface ocean and methane/ethane in the surface lakes and seas, means that Titan may be the ideal place in the solar system to test ideas about habitability, prebiotic chemistry, and the ubiquity and diversity of life in the universe. I will review our current understanding of chemistry on Titan forged from the powerful combination of Earth-based observations, remote sensing and in situ spacecraft measurements, laboratory experiments, and models. I will conclude with some of the questions that remain after Cassini-Huygens.

  3. Electrolyte Solutions and Specific Ion Effects on Interfaces

    Science.gov (United States)

    Friedman, Ran

    2013-01-01

    Introductory general and physical chemistry courses often deal with colligative properties of solutions and do not discuss nonideal solutions in detail. Yet, a growing body of evidence reveals that even at physiological concentrations electrolyte solutions cannot be treated as ideal when a charged or partially charged solute (such as a protein) is…

  4. Chemistry of the actinide elements. Vol. 2. 2. Ed

    Energy Technology Data Exchange (ETDEWEB)

    Katz, J.J.; Morss, L.R.; Seaborg, G.T. (eds.)

    1986-01-01

    This is a comprehensive, exposition of the chemistry and related properties of the 5f series of elements: actinium, thorium, protactinium, uranium and the first eleven transuranium elements. The descriptions of each element include accounts of their history, separation, metallurgy, solid-state chemistry, solution chemistry, thermodynamics and kinetics. Additionally, separate chapters on spectroscopy, magnetochemistry, thermodynamics, solids, the metallic state, complex ions and organometallic compounds emphasize the comparative chemistry and unique properties of the actinide series of elements. Comprehensive list of properties of all actinide compounds and ions in solution are given, and there are special sections on such topics as biochemistry, superconductivity, radioisotope safety, and waste management, as well as discussion of the transactinides and future elements.

  5. Development and application of a green-chemistry solution deposition technique for buffer layer coating on cube-textured metal substrates in view of further deposition of rare-earth based superconductors

    DEFF Research Database (Denmark)

    Pallewatta, Pallewatta G A P

    and hazardous chemicals such as 2-methoxyethanol, and trifluroacetic acid (TFA). Therefore, in our research the main focus was on the development of SrTiO3 single buffer layers based on environmentally safe chemicals, to reach the engineering requirements for continuous coating of long substrate tapes. A new...... precursor solution for SrTiO3 buffer layers has been successfully developed with the reagents of strontium acetate, acetic acid, titanium isopropoxide, 1-methoxy-2-propanol and 2,4-pentanedione. Using this precursor with dip-coating, high cube-textured SrTiO3 mono-coatings on Cu-33at.%Ni tapes were...... which consist of YBCO superconducting coatings on cube-textured Ni based alloy tapes.  Before the epitaxial deposition this superconducting layer, a buffer layer is applied on the metal substrate as a diffusion barrier which is also required to transfer the strong texture of the underlying substrate...

  6. Hydrolysis and Radiation Chemistry of the DGAs

    Energy Technology Data Exchange (ETDEWEB)

    Mincher, Bruce Jay [Idaho National Lab. (INL), Idaho Falls, ID (United States); Zarzana, Christopher Andrew [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2016-09-01

    This document was prepared to meet FCR&D level 3 milestone M3FT-16IN030104052, “continue the study of the short chain compounds,” and, “ study the radiolysis of the non-symmetrical DGA (D3DODGA)….,” under the Radiation Chemistry FCR&D work package. Toward these goals, the short chain DGA, tetraethyldiglycolamide (TEDGA) was investigated for its hydrolytic stability in HNO3 solution, with comparisons to the less oxidizing mineral acid HCl. Initial gamma-irradiations were also performed on DGA solutions, to inform a more detailed investigation of several short chain compounds anticipated for FY17. The hydrolytic and radiolysis behavior of TEDGA is of interest for two reasons. First, previous long chain DGA radiolysis was conducted in dodecane solution since the long chain compounds are soluble in that diluent, and new radiation chemistry is expected in the aqueous environment due to reactions with •OH radical. The second reason is that this water-soluble DGA has been proposed for use as a stripping or holdback agent in both European and American fuel cycle scenarios. Therefore, this work was performed in collaboration Forschungszentrum Jülich (FZJ), and the European SACSESS program. Additionally, results are presented here regarding the radiation of chemistry the non-symmetrical DGA didodecyldioctyldiglycolamide (D3DODGA), for comparison to previous work with symmetrical DGAs such as TODGA and TEHDGA. This was also conducted in collaboration with researchers in the SACSESS program.

  7. In-Package Chemistry Abstraction

    Energy Technology Data Exchange (ETDEWEB)

    E. Thomas

    2004-11-09

    This report was developed in accordance with the requirements in ''Technical Work Plan for: Regulatory Integration Modeling and Analysis of the Waste Form and Waste Package'' (BSC 2004 [DIRS 171583]). The purpose of the in-package chemistry model is to predict the bulk chemistry inside of a breached waste package and to provide simplified expressions of that chemistry as function of time after breach to Total Systems Performance Assessment for the License Application (TSPA-LA). The scope of this report is to describe the development and validation of the in-package chemistry model. The in-package model is a combination of two models, a batch reactor model that uses the EQ3/6 geochemistry-modeling tool, and a surface complexation model that is applied to the results of the batch reactor model. The batch reactor model considers chemical interactions of water with the waste package materials and the waste form for commercial spent nuclear fuel (CSNF) waste packages and codisposed waste packages that contain both high-level waste glass (HLWG) and DOE spent fuel. The surface complexation model includes the impact of fluid-surface interactions (i.e., surface complexation) on the resulting fluid composition. The model examines two types of water influx: (1) the condensation of water vapor that diffuses into the waste package, and (2) seepage water that enters the waste package from the drift as a liquid. (1) Vapor Influx Case: The condensation of vapor onto the waste package internals is simulated as pure H2O and enters at a rate determined by the water vapor pressure for representative temperature and relative humidity conditions. (2) Water Influx Case: The water entering a waste package from the drift is simulated as typical groundwater and enters at a rate determined by the amount of seepage available to flow through openings in a breached waste package. TSPA-LA uses the vapor influx case for the nominal scenario for simulations where the waste

  8. Chemistry Division. Quarterly progress report for period ending June 30, 1949

    Energy Technology Data Exchange (ETDEWEB)

    1949-09-14

    Progress reports are presented for the following tasks: (1) nuclear and chemical properties of heavy elements (solution chemistry, phase rule studies); (2) nuclear and chemical properties of elements in the fission product region; (3) general nuclear chemistry; (4) radio-organic chemistry; (5) chemistry of separations processes; (6) physical chemistry and chemical physics; (7) radiation chemistry; (8) physical measurements and instrumentation; and (9) analytical chemistry. The program of the chemistry division is divided into two efforts of approximately equal weight with respect to number of personnel, chemical research, and analytical service for the Laboratory. The various research problems fall into the following classifications: (1) chemical separation processes for isolation and recovery of fissionable material, production of radioisotopes, and military applications; (2) reactor development; and (3) fundamental research.

  9. Chemistry beyond positivism.

    Science.gov (United States)

    Brandt, Werner W

    2003-05-01

    Chemistry is often thought to be quite factual, and therefore might be considered close to the "positivist" ideal of a value-free science. A closer look, however, reveals that the field is coupled to the invisible realm of values, meanings, and purpose in various ways, and chemists interact with that realm loosely and unevenly. Tacit knowledge is one important locus of such interactions. We are concerned in this essay with two questions. What is the nature of the knowledge when we are in the early stages of discovery? and In what ways does the hidden reality we are seeking affect our search for an understanding of it? The first question is partly answered by Polanyi's theory of tacit knowledge, while the second one leads us to realize the limitations of our language when discussing "reality"-or certain chemical experimental results. A strictly positivist approach is of little use, but so is the opposite, the complete disregard of facts. The contrast between positivism and non-formulable aspects of scientific reasoning amounts to a paradox that needs to be analyzed and can lead to a "connected" chemistry. This in turn resembles networks described by Schweber and is more concerned than the chemistry "as it is" with aspects such as the image of chemistry, the challenges chemists face as citizens, and chemistry in liberal education.

  10. THE INTEGRATED USE OF COMPUTATIONAL CHEMISTRY, SCANNING PROBE MICROSCOPY, AND VIRTUAL REALITY TO PREDICT THE CHEMICAL REACTIVITY OF ENVIRONMENTAL SURFACES

    Science.gov (United States)

    In the last decade three new techniques scanning probe microscopy (SPM), virtual reality (YR) and computational chemistry ave emerged with the combined capability of a priori predicting the chemically reactivity of environmental surfaces. Computational chemistry provides the cap...

  11. Rapid sample processing for intracellular metabolite studies in Penicillium ochrochloron CBS 123.824: the FiltRes-device combines cold filtration of methanol quenched biomass with resuspension in extraction solution.

    Science.gov (United States)

    Vrabl, Pamela; Artmann, Desiree J; Schinagl, Christoph W; Burgstaller, Wolfgang

    2016-01-01

    Many issues concerning sample processing for intracellular metabolite studies in filamentous fungi still need to be solved, e.g. how to reduce the contact time of the biomass to the quenching solution in order to minimize metabolite leakage. Since the required time to separate the biomass from the quenching solution determines the contact time, speeding up this step is thus of utmost interest. Recently, separation approaches based on cold-filtration were introduced as promising alternative to cold-centrifugation, which exhibit considerably reduced contact times. In previous works we were unable to obtain a compact pellet from cold methanol quenched samples of the filamentous fungus Penicillium ochrochloron CBS 123.824 via centrifugation. Therefore our aim was to establish for this organism a separation technique based on cold-filtration to determine intracellular levels of a selected set of nucleotides. We developed a cold-filtration based technique as part of our effort to revise the entire sample processing method and analytical procedure. The Filtration-Resuspension (FiltRes) device combined in a single apparatus (1) a rapid cold-filtration and (2) a rapid resuspension of the biomass in hot extraction solution. Unique to this is the injection of the extraction solution from below the membrane filter (FiltRes-principle). This caused the mycelial cake to detach completely from the filter membrane and to float upwards so that the biomass could easily be transferred into preheated tubes for metabolite extraction. The total contact time of glucose-limited chemostat mycelium to the quenching solution could be reduced to 15.7 ± 2.5 s, whereby each washing step added another 10-15 s. We evaluated critical steps like filtration time, temperature profile, reproducibility of results, and using the energy charge (EC) as a criterion, effectiveness of enzyme destruction during the transition in sample temperature from cold to hot. As control we used total broth samples

  12. Multiphase chemistry of glyoxal: revised kinetics of the alkyl radical reaction with molecular oxygen and the reaction of glyoxal with OH, NO3, and SO4- in aqueous solution.

    Science.gov (United States)

    Schaefer, T; van Pinxteren, D; Herrmann, H

    2015-01-06

    The rate constant for the reaction of the hydrated glyoxyl radical (CH(OH)2-C(OH)2(·) with O2 has been determined as k(298) K = (1.2 ± 0.3) × 10(9) L mol(-1) s(-1) at pH 4.8. This experimental value is considerably higher than a widely used estimated value of about k = 1 × 10(6) L mol(-1) s(-1). As the aqueous phase conversion of glyoxal is of wide interest for aqSOA formation, we suggest that the newly determined rate constant should be applied in multiphase models. The formation of the dimerization product tartaric acid has as well been studied. This product is found, however in significant yields only when the oxygen content of the solution is reduced. The formation of dimers from the recombination of alkyl radicals in the atmospheric aqueous phase should hence be treated with great care. Finally, the reactions of the free radicals OH, NO3, and SO4(-) with glyoxal have been investigated and rate constants of k(298) K (OH) = (9.2 ± 0.5) × 10(8) L mol(-1) s(-1), k(298) K (SO4(-)) = (2.4 ± 0.2) × 10(7) L mol(-1) s(-1) and k(298) K (NO3) = (4.5 ± 0.3) × 10(6) L mol(-1) s(-1) were obtained.

  13. Collaborative Physical Chemistry Projects Involving Computational Chemistry

    Science.gov (United States)

    Whisnant, David M.; Howe, Jerry J.; Lever, Lisa S.

    2000-02-01

    The physical chemistry classes from three colleges have collaborated on two computational chemistry projects using Quantum CAChe 3.0 and Gaussian 94W running on Pentium II PCs. Online communication by email and the World Wide Web was an important part of the collaboration. In the first project, students used molecular modeling to predict benzene derivatives that might be possible hair dyes. They used PM3 and ZINDO calculations to predict the electronic spectra of the molecules and tested the predicted spectra by comparing some with experimental measurements. They also did literature searches for real hair dyes and possible health effects. In the final phase of the project they proposed a synthetic pathway for one compound. In the second project the students were asked to predict which isomer of a small carbon cluster (C3, C4, or C5) was responsible for a series of IR lines observed in the spectrum of a carbon star. After preliminary PM3 calculations, they used ab initio calculations at the HF/6-31G(d) and MP2/6-31G(d) level to model the molecules and predict their vibrational frequencies and rotational constants. A comparison of the predictions with the experimental spectra suggested that the linear isomer of the C5 molecule was responsible for the lines.

  14. Reaction chemistry of cerium

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-01-01

    It is truly ironic that a synthetic organic chemist likely has far greater knowledge of the reaction chemistry of cerium(IV) than an inorganic colleague. Cerium(IV) reagents have long since been employed as oxidants in effecting a wide variety of organic transformations. Conversely, prior to the late 1980s, the number of well characterized cerium(IV) complexes did not extend past a handful of known species. Though in many other areas, interest in the molecular chemistry of the 4f-elements has undergone an explosive growth over the last twenty years, the chemistry of cerium(IV) has for the most part been overlooked. This report describes reactions of cerium complexes and structure.

  15. Air Composition and Chemistry

    Science.gov (United States)

    Brimblecombe, Peter

    1996-01-01

    This book is about the atmosphere and humanity's influence on it. For this new edition, Brimblecombe has rewritten and updated much of the book. In the early chapters, he discusses the geochemical, biological and maritime sources of the trace gases. Next, he examines the chemistry of atmospheric gases, suspended particles, and rainfall. After dealing with the natural atmosphere, he examines the sources of air pollution and its effects, with all scenarios updated from the last edition. Scenarios include decline in health, damage to plants and animals, indoor pollution, and acid rain. The final chapters, also revised, are concerned with the chemistry and evolution of the atmospheres of the planets of the solar system. Students with an interest in chemistry and the environmental sciences will find this book highly valuable.

  16. Mathematics for physical chemistry

    CERN Document Server

    Mortimer, Robert G

    2005-01-01

    Mathematics for Physical Chemistry, Third Edition, is the ideal text for students and physical chemists who want to sharpen their mathematics skills. It can help prepare the reader for an undergraduate course, serve as a supplementary text for use during a course, or serve as a reference for graduate students and practicing chemists. The text concentrates on applications instead of theory, and, although the emphasis is on physical chemistry, it can also be useful in general chemistry courses. The Third Edition includes new exercises in each chapter that provide practice in a technique immediately after discussion or example and encourage self-study. The first ten chapters are constructed around a sequence of mathematical topics, with a gradual progression into more advanced material. The final chapter discusses mathematical topics needed in the analysis of experimental data.* Numerous examples and problems interspersed throughout the presentations * Each extensive chapter contains a preview, objectives, and ...

  17. Spins in chemistry

    CERN Document Server

    McWeeny, Roy

    2004-01-01

    Originally delivered as a series of lectures, this volume systematically traces the evolution of the ""spin"" concept from its role in quantum mechanics to its assimilation into the field of chemistry. Author Roy McWeeny presents an in-depth illustration of the deductive methods of quantum theory and their application to spins in chemistry, following the path from the earliest concepts to the sophisticated physical methods employed in the investigation of molecular structure and properties. Starting with the origin and development of the spin concept, the text advances to an examination of sp

  18. Solvent effects in chemistry

    CERN Document Server

    Buncel, Erwin

    2015-01-01

    This book introduces the concepts, theory and experimental knowledge concerning solvent effects on the rate and equilibrium of chemical reactions of all kinds.  It begins with basic thermodynamics and kinetics, building on this foundation to demonstrate how a more detailed understanding of these effects may be used to aid in determination of reaction mechanisms, and to aid in planning syntheses. Consideration is given to theoretical calculations (quantum chemistry, molecular dynamics, etc.), to statistical methods (chemometrics), and to modern day concerns such as ""green"" chemistry, where ut

  19. Chemistry WebBook

    Science.gov (United States)

    SRD 69 NIST Chemistry WebBook (Web, free access)   The NIST Chemistry WebBook contains: Thermochemical data for over 7000 organic and small inorganic compounds; thermochemistry data for over 8000 reactions; IR spectra for over 16,000 compounds; mass spectra for over 33,000 compounds; UV/Vis spectra for over 1600 compounds; electronic and vibrational spectra for over 5000 compounds; constants of diatomic molecules(spectroscopic data) for over 600 compounds; ion energetics data for over 16,000 compounds; thermophysical property data for 74 fluids.

  20. Dynamic Combinatorial Chemistry

    DEFF Research Database (Denmark)

    Lisbjerg, Micke

    This thesis is divided into seven chapters, which can all be read individually. The first chapter, however, contains a general introduction to the chemistry used in the remaining six chapters, and it is therefore recommended to read chapter one before reading the other chapters. Chapter 1...... is a general introductory chapter for the whole thesis. The history and concepts of dynamic combinatorial chemistry are described, as are some of the new and intriguing results recently obtained. Finally, the properties of a broad range of hexameric macrocycles are described in detail. Chapter 2 gives...