WorldWideScience

Sample records for equilibrium chemical composition

  1. Computing Equilibrium Chemical Compositions

    Science.gov (United States)

    Mcbride, Bonnie J.; Gordon, Sanford

    1995-01-01

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

  2. MINEQL, Chemical Equilibrium Composition of Aqueous Systems

    International Nuclear Information System (INIS)

    Westall, John C.; Zachary, Joseph L.; Morel, Francois M.M.; Parsons, Ralph M.; Schweingruber, M.

    1994-01-01

    1 - Description of program or function: MINEQL is a subroutine package to calculate equilibrium composition of an aqueous system, accounting for mass transfer. MINEQL-EIR contains an additional base on enthalpy and heat capacity data and has the option to do calculations at temperatures different from 25 degrees C. 2 - Method of solution: In MINEQL, the Gibbs free-energy function is minimized and mass balance chemical reaction equations are solved simultaneously. In MINEQL-EIR, the iteration scheme to solve the system of equations has been improved to make the probability of divergence very small. 3 - Restrictions on the complexity of the problem: MINEQL does not take into account mass transfer of water molecules

  3. Computer program determines chemical composition of physical system at equilibrium

    Science.gov (United States)

    Kwong, S. S.

    1966-01-01

    FORTRAN 4 digital computer program calculates equilibrium composition of complex, multiphase chemical systems. This is a free energy minimization method with solution of the problem reduced to mathematical operations, without concern for the chemistry involved. Also certain thermodynamic properties are determined as byproducts of the main calculations.

  4. A rapid method for the computation of equilibrium chemical composition of air to 15000 K

    Science.gov (United States)

    Prabhu, Ramadas K.; Erickson, Wayne D.

    1988-01-01

    A rapid computational method has been developed to determine the chemical composition of equilibrium air to 15000 K. Eleven chemically reacting species, i.e., O2, N2, O, NO, N, NO+, e-, N+, O+, Ar, and Ar+ are included. The method involves combining algebraically seven nonlinear equilibrium equations and four linear elemental mass balance and charge neutrality equations. Computational speeds for determining the equilibrium chemical composition are significantly faster than the often used free energy minimization procedure. Data are also included from which the thermodynamic properties of air can be computed. A listing of the computer program together with a set of sample results are included.

  5. Rapid computation of chemical equilibrium composition - An application to hydrocarbon combustion

    Science.gov (United States)

    Erickson, W. D.; Prabhu, R. K.

    1986-01-01

    A scheme for rapidly computing the chemical equilibrium composition of hydrocarbon combustion products is derived. A set of ten governing equations is reduced to a single equation that is solved by the Newton iteration method. Computation speeds are approximately 80 times faster than the often used free-energy minimization method. The general approach also has application to many other chemical systems.

  6. Chemical bonding and the equilibrium composition of Grignard reagents in ethereal solutions.

    Science.gov (United States)

    Henriques, André M; Barbosa, André G H

    2011-11-10

    A thorough analysis of the electronic structure and thermodynamic aspects of Grignard reagents and its associated equilibrium composition in ethereal solutions is performed. Considering methylmagnesium halides containing fluorine, chlorine, and bromine, we studied the neutral, charged, and radical species associated with their chemical equilibrium in solution. The ethereal solvents considered, tetrahydrofuran (THF) and ethyl ether (Et(2)O), were modeled using the polarizable continuum model (PCM) and also by explicit coordination to the Mg atoms in a cluster. The chemical bonding of the species that constitute the Grignard reagent is analyzed in detail with generalized valence bond (GVB) wave functions. Equilibrium constants were calculated with the DFT/M06 functional and GVB wave functions, yielding similar results. According to our calculations and existing kinetic and electrochemical evidence, the species R(•), R(-), (•)MgX, and RMgX(2)(-) must be present in low concentration in the equilibrium. We conclude that depending on the halogen, a different route must be followed to produce the relevant equilibrium species in each case. Chloride and bromide must preferably follow a "radical-based" pathway, and fluoride must follow a "carbanionic-based" pathway. These different mechanisms are contrasted against the available experimental results and are proven to be consistent with the existing thermodynamic data on the Grignard reagent equilibria.

  7. Computer program for calculation of complex chemical equilibrium compositions and applications. Part 1: Analysis

    Science.gov (United States)

    Gordon, Sanford; Mcbride, Bonnie J.

    1994-01-01

    This report presents the latest in a number of versions of chemical equilibrium and applications programs developed at the NASA Lewis Research Center over more than 40 years. These programs have changed over the years to include additional features and improved calculation techniques and to take advantage of constantly improving computer capabilities. The minimization-of-free-energy approach to chemical equilibrium calculations has been used in all versions of the program since 1967. The two principal purposes of this report are presented in two parts. The first purpose, which is accomplished here in part 1, is to present in detail a number of topics of general interest in complex equilibrium calculations. These topics include mathematical analyses and techniques for obtaining chemical equilibrium; formulas for obtaining thermodynamic and transport mixture properties and thermodynamic derivatives; criteria for inclusion of condensed phases; calculations at a triple point; inclusion of ionized species; and various applications, such as constant-pressure or constant-volume combustion, rocket performance based on either a finite- or infinite-chamber-area model, shock wave calculations, and Chapman-Jouguet detonations. The second purpose of this report, to facilitate the use of the computer code, is accomplished in part 2, entitled 'Users Manual and Program Description'. Various aspects of the computer code are discussed, and a number of examples are given to illustrate its versatility.

  8. Chemical Principles Revisited: Chemical Equilibrium.

    Science.gov (United States)

    Mickey, Charles D.

    1980-01-01

    Describes: (1) Law of Mass Action; (2) equilibrium constant and ideal behavior; (3) general form of the equilibrium constant; (4) forward and reverse reactions; (5) factors influencing equilibrium; (6) Le Chatelier's principle; (7) effects of temperature, changing concentration, and pressure on equilibrium; and (8) catalysts and equilibrium. (JN)

  9. Computing Properties Of Chemical Mixtures At Equilibrium

    Science.gov (United States)

    Mcbride, B. J.; Gordon, S.

    1995-01-01

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

  10. General method and thermodynamic tables for computation of equilibrium composition and temperature of chemical reactions

    Science.gov (United States)

    Huff, Vearl N; Gordon, Sanford; Morrell, Virginia E

    1951-01-01

    A rapidly convergent successive approximation process is described that simultaneously determines both composition and temperature resulting from a chemical reaction. This method is suitable for use with any set of reactants over the complete range of mixture ratios as long as the products of reaction are ideal gases. An approximate treatment of limited amounts of liquids and solids is also included. This method is particularly suited to problems having a large number of products of reaction and to problems that require determination of such properties as specific heat or velocity of sound of a dissociating mixture. The method presented is applicable to a wide variety of problems that include (1) combustion at constant pressure or volume; and (2) isentropic expansion to an assigned pressure, temperature, or Mach number. Tables of thermodynamic functions needed with this method are included for 42 substances for convenience in numerical computations.

  11. Addition to the Lewis Chemical Equilibrium Program to allow computation from coal composition data

    Science.gov (United States)

    Sevigny, R.

    1980-01-01

    Changes made to the Coal Gasification Project are reported. The program was developed by equilibrium combustion in rocket engines. It can be applied directly to the entrained flow coal gasification process. The particular problem addressed is the reduction of the coal data into a form suitable to the program, since the manual process is involved and error prone. A similar problem in relating the normal output of the program to parameters meaningful to the coal gasification process is also addressed.

  12. Thermodynamic chemical energy transfer mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium chemical reactions

    International Nuclear Information System (INIS)

    Roh, Heui-Seol

    2015-01-01

    Chemical energy transfer mechanisms at finite temperature are explored by a chemical energy transfer theory which is capable of investigating various chemical mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium. Gibbs energy fluxes are obtained as a function of chemical potential, time, and displacement. Diffusion, convection, internal convection, and internal equilibrium chemical energy fluxes are demonstrated. The theory reveals that there are chemical energy flux gaps and broken discrete symmetries at the activation chemical potential, time, and displacement. The statistical, thermodynamic theory is the unification of diffusion and internal convection chemical reactions which reduces to the non-equilibrium generalization beyond the quasi-equilibrium theories of migration and diffusion processes. The relationship between kinetic theories of chemical and electrochemical reactions is also explored. The theory is applied to explore non-equilibrium chemical reactions as an illustration. Three variable separation constants indicate particle number constants and play key roles in describing the distinct chemical reaction mechanisms. The kinetics of chemical energy transfer accounts for the four control mechanisms of chemical reactions such as activation, concentration, transition, and film chemical reactions. - Highlights: • Chemical energy transfer theory is proposed for non-, quasi-, and equilibrium. • Gibbs energy fluxes are expressed by chemical potential, time, and displacement. • Relationship between chemical and electrochemical reactions is discussed. • Theory is applied to explore nonequilibrium energy transfer in chemical reactions. • Kinetics of non-equilibrium chemical reactions shows the four control mechanisms

  13. Equilibrium Constant as Solution to the Open Chemical Systems

    OpenAIRE

    Zilbergleyt, B.

    2008-01-01

    According to contemporary views, equilibrium constant is relevant only to true thermodynamic equilibria in isolated systems with one chemical reaction. The paper presents a novel formula that ties-up equilibrium constant and chemical system composition at any state, isolated or open as well. Extending the logarithmic logistic map of the Discrete Thermodynamics of Chemical Equilibria, this formula maps the system population at isolated equilibrium into the population at any open equilibrium at...

  14. Computer Program for Calculation of Complex Chemical Equilibrium Compositions, Rocket Performance, Incident and Reflected Shocks, and Chapman-Jouguet Detonations. Interim Revision, March 1976

    Science.gov (United States)

    Gordon, S.; Mcbride, B. J.

    1976-01-01

    A detailed description of the equations and computer program for computations involving chemical equilibria in complex systems is given. A free-energy minimization technique is used. The program permits calculations such as (1) chemical equilibrium for assigned thermodynamic states (T,P), (H,P), (S,P), (T,V), (U,V), or (S,V), (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. The program considers condensed species as well as gaseous species.

  15. Composition and partition functions of partially ionized hydrogen plasma in Non-Local Thermal Equilibrium (Non-LThE) and Non-Local Chemical Equilibrium (Non-LChE)

    International Nuclear Information System (INIS)

    Chen Kuan; Eddy, T.L.

    1993-01-01

    A GTME (Generalized MultiThermodynamic Equilibrium) plasma model is developed for plasmas in both Non-LThE (Non-Local Thermal Equilibrium) and Non-LChE (Non-Local Chemical Equilibrium). The model uses multitemperatures for thermal nonequilibrium and non-zero chemical affinities as a measure of the deviation from chemical equilibrium. The plasma is treated as an ideal gas with the Debye-Hueckel approximation employed for pressure correction. The proration method is used when the cutoff energy level is between two discrete levels. The composition and internal partition functions of a hydrogen plasma are presented for electron temperatures ranging from 5000 to 35000 K and pressures from 0.1 to 1000 kPa. Number densities of 7 different species of hydrogen plasma and internal partition functions of different energy modes (rotational, vibrational, and electronic excitation) are computed for three affinity values. The results differ from other plasma properties in that they 1) are not based on equilibrium properties; and 2) are expressed as a function of different energy distribution parameters (temperatures) within each energy mode of each species as appropriate. The computed number densities and partition functions are applicable to calculating the thermodynamic, transport, and radiation properties of a hydrogen plasma not in thermal and chemical equilibria. The nonequilibrium plasma model and plasma compositions presented in this paper are very useful to the diagnosis of high-speed and/or low-pressure plasma flows in which the assumptions of local thermal and chemical equilibrium are invalid. (orig.)

  16. QUIL: a chemical equilibrium code

    International Nuclear Information System (INIS)

    Lunsford, J.L.

    1977-02-01

    A chemical equilibrium code QUIL is described, along with two support codes FENG and SURF. QUIL is designed to allow calculations on a wide range of chemical environments, which may include surface phases. QUIL was written specifically to calculate distributions associated with complex equilibria involving fission products in the primary coolant loop of the high-temperature gas-cooled reactor. QUIL depends upon an energy-data library called ELIB. This library is maintained by FENG and SURF. FENG enters into the library all reactions having standard free energies of reaction that are independent of concentration. SURF enters all surface reactions into ELIB. All three codes are interactive codes written to be used from a remote terminal, with paging control provided. Plotted output is also available

  17. The Navy/NASA Engine Program (NNEP89): Interfacing the program for the calculation of complex Chemical Equilibrium Compositions (CEC)

    Science.gov (United States)

    Gordon, Sanford

    1991-01-01

    The NNEP is a general computer program for calculating aircraft engine performance. NNEP has been used extensively to calculate the design and off-design (matched) performance of a broad range of turbine engines, ranging from subsonic turboprops to variable cycle engines for supersonic transports. Recently, however, there has been increased interest in applications for which NNEP is not capable of simulating, such as the use of alternate fuels including cryogenic fuels and the inclusion of chemical dissociation effects at high temperatures. To overcome these limitations, NNEP was extended by including a general chemical equilibrium method. This permits consideration of any propellant system and the calculation of performance with dissociation effects. The new extended program is referred to as NNEP89.

  18. The Lewis Chemical Equilibrium Program with parametric study capability

    Science.gov (United States)

    Sevigny, R.

    1981-01-01

    The program was developed to determine chemical equilibrium in complex systems. Using a free energy minimization technique, the program permits calculations such as: chemical equilibrium for assigned thermodynamic states; theoretical rocket performance for both equilibrium and frozen compositions during expansion; incident and reflected shock properties; and Chapman-Jouget detonation properties. It is shown that the same program can handle solid coal in an entrained flow coal gasification problem.

  19. Computer Program for Calculation of Complex Chemical Equilibrium Compositions and Applications II. Users Manual and Program Description. 2; Users Manual and Program Description

    Science.gov (United States)

    McBride, Bonnie J.; Gordon, Sanford

    1996-01-01

    This users manual is the second part of a two-part report describing the NASA Lewis CEA (Chemical Equilibrium with Applications) program. The program obtains chemical equilibrium compositions of complex mixtures with applications to several types of problems. The topics presented in this manual are: (1) details for preparing input data sets; (2) a description of output tables for various types of problems; (3) the overall modular organization of the program with information on how to make modifications; (4) a description of the function of each subroutine; (5) error messages and their significance; and (6) a number of examples that illustrate various types of problems handled by CEA and that cover many of the options available in both input and output. Seven appendixes give information on the thermodynamic and thermal transport data used in CEA; some information on common variables used in or generated by the equilibrium module; and output tables for 14 example problems. The CEA program was written in ANSI standard FORTRAN 77. CEA should work on any system with sufficient storage. There are about 6300 lines in the source code, which uses about 225 kilobytes of memory. The compiled program takes about 975 kilobytes.

  20. Chemical equilibrium relations used in the fireball model of relativistic heavy ion reactions

    International Nuclear Information System (INIS)

    Gupta, S.D.

    1978-01-01

    The fireball model of relativistic heavy-ion collision uses chemical equilibrium relations to predict cross sections for particle and composite productions. These relations are examined in a canonical ensemble model where chemical equilibrium is not explicitly invoked

  1. Chemical Equilibrium And Transport (CET)

    Science.gov (United States)

    Mcbride, B. J.

    1991-01-01

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

  2. Analysis of the chemical equilibrium of combustion at constant volume

    Directory of Open Access Journals (Sweden)

    Marius BREBENEL

    2014-04-01

    Full Text Available Determining the composition of a mixture of combustion gases at a given temperature is based on chemical equilibrium, when the equilibrium constants are calculated on the assumption of constant pressure and temperature. In this paper, an analysis of changes occurring when combustion takes place at constant volume is presented, deriving a specific formula of the equilibrium constant. The simple reaction of carbon combustion in pure oxygen in both cases (constant pressure and constant volume is next considered as example of application, observing the changes occurring in the composition of the combustion gases depending on temperature.

  3. CET89 - CHEMICAL EQUILIBRIUM WITH TRANSPORT PROPERTIES, 1989

    Science.gov (United States)

    Mcbride, B.

    1994-01-01

    Scientists and engineers need chemical equilibrium composition data to calculate the theoretical thermodynamic properties of a chemical system. This information is essential in the design and analysis of equipment such as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical processing equipment. The substantial amount of numerical computation required to obtain equilibrium compositions and transport properties for complex chemical systems led scientists at NASA's Lewis Research Center to develop CET89, a program designed to calculate the thermodynamic and transport properties of these systems. CET89 is a general program which will calculate chemical equilibrium compositions and mixture properties for any chemical system with available thermodynamic data. Generally, mixtures may include condensed and gaseous products. CET89 performs the following operations: it 1) obtains chemical equilibrium compositions for assigned thermodynamic states, 2) calculates dilute-gas transport properties of complex chemical mixtures, 3) obtains Chapman-Jouguet detonation properties for gaseous species, 4) calculates incident and reflected shock properties in terms of assigned velocities, and 5) calculates theoretical rocket performance for both equilibrium and frozen compositions during expansion. The rocket performance function allows the option of assuming either a finite area or an infinite area combustor. CET89 accommodates problems involving up to 24 reactants, 20 elements, and 600 products (400 of which may be condensed). The program includes a library of thermodynamic and transport properties in the form of least squares coefficients for possible reaction products. It includes thermodynamic data for over 1300 gaseous and condensed species and transport data for 151 gases. The subroutines UTHERM and UTRAN convert thermodynamic and transport data to unformatted form for faster processing. The program conforms to the FORTRAN 77 standard, except for

  4. Has Chemical Education Reached Equilibrium?

    Science.gov (United States)

    Moore, John W.

    1997-06-01

    The other day I got to thinking about whether something akin to Le Chatelier's principle operates in chemical education. That is, whenever someone alters the conditions under which we interact with students, there is a shift in the system that attempts to minimize or counteract the change.

  5. Teaching Chemical Equilibrium with the Jigsaw Technique

    Science.gov (United States)

    Doymus, Kemal

    2008-03-01

    This study investigates the effect of cooperative learning (jigsaw) versus individual learning methods on students’ understanding of chemical equilibrium in a first-year general chemistry course. This study was carried out in two different classes in the department of primary science education during the 2005-2006 academic year. One of the classes was randomly assigned as the non-jigsaw group (control) and other as the jigsaw group (cooperative). Students participating in the jigsaw group were divided into four “home groups” since the topic chemical equilibrium is divided into four subtopics (Modules A, B, C and D). Each of these home groups contained four students. The groups were as follows: (1) Home Group A (HGA), representin g the equilibrium state and quantitative aspects of equilibrium (Module A), (2) Home Group B (HGB), representing the equilibrium constant and relationships involving equilibrium constants (Module B), (3) Home Group C (HGC), representing Altering Equilibrium Conditions: Le Chatelier’s principle (Module C), and (4) Home Group D (HGD), representing calculations with equilibrium constants (Module D). The home groups then broke apart, like pieces of a jigsaw puzzle, and the students moved into jigsaw groups consisting of members from the other home groups who were assigned the same portion of the material. The jigsaw groups were then in charge of teaching their specific subtopic to the rest of the students in their learning group. The main data collection tool was a Chemical Equilibrium Achievement Test (CEAT), which was applied to both the jigsaw and non-jigsaw groups The results indicated that the jigsaw group was more successful than the non-jigsaw group (individual learning method).

  6. Chemical equilibrium of ablation materials including condensed species

    Science.gov (United States)

    Stroud, C. W.; Brinkley, K. L.

    1975-01-01

    Equilibrium is determined by finding chemical composition with minimum free energy. Method of steepest descent is applied to quadratic representation of free-energy surface. Solution is initiated by selecting arbitrary set of mole fractions, from which point on free-energy surface is computed.

  7. Algorithm For Hypersonic Flow In Chemical Equilibrium

    Science.gov (United States)

    Palmer, Grant

    1989-01-01

    Implicit, finite-difference, shock-capturing algorithm calculates inviscid, hypersonic flows in chemical equilibrium. Implicit formulation chosen because overcomes limitation on mathematical stability encountered in explicit formulations. For dynamical portion of problem, Euler equations written in conservation-law form in Cartesian coordinate system for two-dimensional or axisymmetric flow. For chemical portion of problem, equilibrium state of gas at each point in computational grid determined by minimizing local Gibbs free energy, subject to local conservation of molecules, atoms, ions, and total enthalpy. Major advantage: resulting algorithm naturally stable and captures strong shocks without help of artificial-dissipation terms to damp out spurious numerical oscillations.

  8. Approach to chemical equilibrium in thermal models

    International Nuclear Information System (INIS)

    Boal, D.H.

    1984-01-01

    The experimentally measured (μ - , charged particle)/(μ - ,n) and (p,n/p,p') ratios for the emission of energetic nucleons are used to estimate the time evolution of a system of secondary nucleons produced in a direct interaction of a projectile or captured muon. The values of these ratios indicate that chemical equilibrium is not achieved among the secondary nucleons in noncomposite induced reactions, and this restricts the time scale for the emission of energetic nucleons to be about 0.7 x 10 -23 sec. It is shown that the reason why thermal equilibrium can be reached so rapidly for a particular nucleon species is that the sum of the particle spectra produced in multiple direct reactions looks surprisingly thermal. The rate equations used to estimate the reaction times for muon and nucleon induced reactions are then applied to heavy ion collisions, and it is shown that chemical equilibrium can be reached more rapidly, as one would expect

  9. Calculating Shocks In Flows At Chemical Equilibrium

    Science.gov (United States)

    Eberhardt, Scott; Palmer, Grant

    1988-01-01

    Boundary conditions prove critical. Conference paper describes algorithm for calculation of shocks in hypersonic flows of gases at chemical equilibrium. Although algorithm represents intermediate stage in development of reliable, accurate computer code for two-dimensional flow, research leading up to it contributes to understanding of what is needed to complete task.

  10. Teaching Chemical Equilibrium with the Jigsaw Technique

    Science.gov (United States)

    Doymus, Kemal

    2008-01-01

    This study investigates the effect of cooperative learning (jigsaw) versus individual learning methods on students' understanding of chemical equilibrium in a first-year general chemistry course. This study was carried out in two different classes in the department of primary science education during the 2005-2006 academic year. One of the classes…

  11. Partial chemical equilibrium in fluid dynamics

    International Nuclear Information System (INIS)

    Ramshaw, J.D.

    1980-01-01

    An analysis is given for the flow of a multicomponent fluid in which an arbitrary number of chemical reactions may occur, some of which are in equilibrium while the others proceed kinetically. The primitive equations describing this situation are inconvenient to use because the progress rates omega-dot/sub s/ for the equilibrium reactions are determined implicitly by the associated equilibrium constraint conditions. Two alternative equivalent equation systems that are more pleasant to deal with are derived. In the first system, the omega-dot/sub s/ are eliminated by replacing the transport equations for the chemical species involved in the equilibrium reactions with transport equations for the basic components of which these species are composed. The second system retains the usual species transport equations, but eliminates the nonlinear algebraic equilibrium constraint conditions by deriving an explicit expression for the omega-dot/sub s/. Both systems are specialized to the case of an ideal gas mixture. Considerations involved in solving these equation systems numerically are discussed briefly

  12. Equilibrium composition for the reaction of plutonium hydride with air

    International Nuclear Information System (INIS)

    Zou Lexi; Sun Ying; Xue Weidong; Zhu Zhenghe; Wang Rong; Luo Deli

    2002-01-01

    There are six independent constituents with 4 chemical elements, i.e. PuH 2.7 (s), PuN(s), Pu 2 O 3 (s), N 2 , O 2 and H 2 , therefore, the system described involves of 2 independent reactions, both ΔG 0 <<0. The calculated equilibrium compositions are in agreement with those of the experimental, which indicates that the chemical equilibrium is nearly completely approached. Therefore, it is believed that the reaction rate of plutonium hydride with air is extremely rapid. The author has briefly discussed the simultaneous reactions and its thermodynamic coupling effect

  13. Theory of chemical equilibrium in a lattice

    International Nuclear Information System (INIS)

    Dietrich, K.; Dufour, M.; Balazs, N.L.

    1989-01-01

    The chemical equilibrium is studied for the reaction A+B↔C, assuming that, initially, the particles B form a lattice and the particles A are statistically distributed on interstices. A mass action law is derived which defines the numbers n A , n B , n C of particles A, B, C in the chemical equilibrium assuming the initial distribution to be known. It predicts a considerably larger number n C of fused particles C compared to the mass action law for the gaseous phase. The result holds for an ordinary as well as for a nuclear lattice. Its possible relevance for the production of proton-rich isotopes in the universe is discussed. (orig.)

  14. The Conceptual Change Approach to Teaching Chemical Equilibrium

    Science.gov (United States)

    Canpolat, Nurtac; Pinarbasi, Tacettin; Bayrakceken, Samih; Geban, Omer

    2006-01-01

    This study investigates the effect of a conceptual change approach over traditional instruction on students' understanding of chemical equilibrium concepts (e.g. dynamic nature of equilibrium, definition of equilibrium constant, heterogeneous equilibrium, qualitative interpreting of equilibrium constant, changing the reaction conditions). This…

  15. Investigating High School Students' Understanding of Chemical Equilibrium Concepts

    Science.gov (United States)

    Karpudewan, Mageswary; Treagust, David F.; Mocerino, Mauro; Won, Mihye; Chandrasegaran, A. L.

    2015-01-01

    This study investigated the year 12 students' (N = 56) understanding of chemical equilibrium concepts after instruction using two conceptual tests, the "Chemical Equilibrium Conceptual Test 1" ("CECT-1") consisting of nine two-tier multiple-choice items and the "Chemical Equilibrium Conceptual Test 2"…

  16. Development of chemical equilibrium analysis code 'CHEEQ'

    International Nuclear Information System (INIS)

    Nagai, Shuichiro

    2006-08-01

    'CHEEQ' code which calculates the partial pressure and the mass of the system consisting of ideal gas and pure condensed phase compounds, was developed. Characteristics of 'CHEEQ' code are as follows. All the chemical equilibrium equations were described by the formation reactions from the mono-atomic gases in order to simplify the code structure and input preparation. Chemical equilibrium conditions, Σν i μ i =0 for the gaseous compounds and precipitated condensed phase compounds and Σν i μ i > 0 for the non-precipitated condensed phase compounds, were applied. Where, ν i and μ i are stoichiometric coefficient and chemical potential of component i. Virtual solid model was introduced to perform the calculation of constant partial pressure condition. 'CHEEQ' was consisted of following 3 parts, (1) analysis code, zc132. f. (2) thermodynamic data base, zmdb01 and (3) input data file, zindb. 'CHEEQ' code can calculate the system which consisted of elements (max.20), condensed phase compounds (max.100) and gaseous compounds. (max.200). Thermodynamic data base, zmdb01 contains about 1000 elements and compounds, and 200 of them were Actinide elements and their compounds. This report describes the basic equations, the outline of the solution procedure and instructions to prepare the input data and to evaluate the calculation results. (author)

  17. CHMTRNS, Non-Equilibrium Chemical Transport Code

    International Nuclear Information System (INIS)

    Noorishad, J.; Carnahan, C.L.; Benson, L.V.

    1998-01-01

    1 - Description of program or function: CHMTRNS simulates solute transport for steady one-dimensional fluid flow by convection and diffusion or dispersion in a saturated porous medium based on the assumption of local chemical equilibrium. The chemical interactions included in the model are aqueous-phase complexation, solid-phase ion exchange of bare ions and complexes using the surface complexation model, and precipitation or dissolution of solids. The program can simulate the kinetic dissolution or precipitation for calcite and silica as well as irreversible dissolution of glass. Thermodynamic parameters are temperature dependent and are coupled to a companion heat transport simulator; thus, the effects of transient temperature conditions can be considered. Options for oxidation-reduction (redox) and C-13 fractionation as well as non-isothermal conditions are included. 2 - Method of solution: The governing equations for both reactive chemical and heat transport are discretized in time and space. For heat transport, the Crank-Nicolson approximation is used in conjunction with a LU decomposition and backward substitution solution procedure. To deal with the strong nonlinearity of the chemical transport equations, a generalized Newton-Raphson method is used

  18. Transesterification of canola, palm, peanut, soybean and sunflower oil with methanol, ethanol, isopropanol, butanol and tert-butanol to biodiesel: Modelling of chemical equilibrium, reaction kinetics and mass transfer based on fatty acid composition

    International Nuclear Information System (INIS)

    Likozar, Blaž; Levec, Janez

    2014-01-01

    Graphical abstract: Modelling of chemical equilibrium, reaction kinetics and mass transfer for triglyceride transesterification with different alcohols based on fatty acid composition. - Highlights: • Catalysed transesterification to biodiesel with various oils, alcohols and catalysts. • Analysis of components and reactivity based on fatty acid composition of all species. • Simultaneous modelling of mass transfer, reaction kinetics and chemical equilibrium. • Diffusivities, distribution and mass transfer coefficients for individual components. • Correlation of kinetic parameters with molecular structure of reactants and products. - Abstract: Mechanism of alcoholysis (e.g. methanolysis) using different oils, alcohols and homogeneous base catalysts was utilized to devise chemical kinetics and thermodynamics based on fatty acid composition, differentiating among triglycerides, diglycerides, monoglycerides and fatty acid alkyl esters (e.g. fatty acid alkyl esters, FAME) with bonded gadoleic, linoleic, linolenic, oleic, palmitic and stearic acid-originating substituents. Their concentrations were measured using an optimized high-performance liquid chromatography (HPLC) method. Hydrodynamics and diffusion limitations in emulsion were considered in overall model by determining diffusivities, distribution coefficients, molar volumes, boiling points and viscosities of individual components. Pre-exponential factors and activation energies were related with structure of reactants, intermediates and products acknowledging number of carbons, double bonds and alkyl branches by linear and mixed response surface methodology. Developed model may be used with batch and continuous flow reactors, e.g. for novel micro-structured or industrial-scale process intensification, different vegetable or non-edible oils (waste cooking Jatropha or microalgae lipids)

  19. On the Concept "Chemical Equilibrium": The Associative Framework.

    Science.gov (United States)

    Gussarsky, Esther; Gorodetsky, Malka

    1990-01-01

    Word associations were used to map high school students' concepts of "chemical equilibrium" and "equilibrium." It was found that the preconception of the two concepts was differentiated on noncritical dimensions. (Author/CW)

  20. Implementing an Equilibrium Law Teaching Sequence for Secondary School Students to Learn Chemical Equilibrium

    Science.gov (United States)

    Ghirardi, Marco; Marchetti, Fabio; Pettinari, Claudio; Regis, Alberto; Roletto, Ezio

    2015-01-01

    A didactic sequence is proposed for the teaching of chemical equilibrium law. In this approach, we have avoided the kinetic derivation and the thermodynamic justification of the equilibrium constant. The equilibrium constant expression is established empirically by a trial-and-error approach. Additionally, students learn to use the criterion of…

  1. Teaching Chemical Equilibrium and Thermodynamics in Undergraduate General Chemistry Classes.

    Science.gov (United States)

    Banerjee, Anil C.

    1995-01-01

    Discusses some of the conceptual difficulties encountered by undergraduate students in learning certain aspects of chemical equilibrium and thermodynamics. Discusses teaching strategies for dealing with these difficulties. (JRH)

  2. Chemical equilibrium in the GaP-HCl and InP-HCl systems

    International Nuclear Information System (INIS)

    Goliusov, V.A.; Voronin, V.A.; Chuchmarev, S.K.

    1983-01-01

    Chemical equilibrium in the GaP-HCl and InP-HCl systems is investigated experimentally, polynomial dependence of the total pressure on temperature (800-1100 K) and hydrochloric aci concntration under the experimental conditions is obtained. The technique for equilibrium calculation in hydrogencontaining chemical systems based on the tensimetric investigation results is suggested. The equilibrium gas phase composition in the GaP(InP)-HCl systems and self consistent, within the framework of the designed equilibrium model thermodynamic characteristics are determined. The effectiveness of gas-phase indium- and gallium phosphides precipitation in the GaP(InP)-HCl systems is calculated

  3. Chemical Equilibrium as Balance of the Thermodynamic Forces

    OpenAIRE

    Zilbergleyt, B.

    2004-01-01

    The article sets forth comprehensive basics of thermodynamics of chemical equilibrium as balance of the thermodynamic forces. Based on the linear equations of irreversible thermodynamics, De Donder definition of the thermodynamic force, and Le Chatelier's principle, new thermodynamics of chemical equilibrium offers an explicit account for multiple chemical interactions within the system. Basic relations between energetic characteristics of chemical transformations and reaction extents are bas...

  4. Using Analogies to Prevent Misconceptions about Chemical Equilibrium

    Science.gov (United States)

    Sahin Pekmez, Esin

    2010-01-01

    The main purpose of this study was to find the effectiveness of using analogies to prevent misconceptions about chemical equilibrium. Nineteen analogies, which were based on dynamic aspects of chemical equilibrium and application of Le Chatelier's principle, were developed. The participations of this study consisted of 11th grade students (n: 151)…

  5. Conceptual Integration of Chemical Equilibrium by Prospective Physical Sciences Teachers

    Science.gov (United States)

    Ganaras, Kostas; Dumon, Alain; Larcher, Claudine

    2008-01-01

    This article describes an empirical study concerning the mastering of the chemical equilibrium concept by prospective physical sciences teachers. The main objective was to check whether the concept of chemical equilibrium had become an integrating and unifying concept for them, that is to say an operational and functional knowledge to explain and…

  6. Exploring Chemical and Thermal Non-equilibrium in Nitrogen Arcs

    International Nuclear Information System (INIS)

    Ghorui, S; Das, A K

    2012-01-01

    Plasma torches operating with nitrogen are of special importance as they can operate with usual tungsten based refractory electrodes and offer radical rich non-oxidizing high temperature environment for plasma chemistry. Strong gradients in temperature as well as species densities and huge convective fluxes lead to varying degrees of chemical non-equilibrium in associated regions. An axi-symmetric two-temperature chemical non-equilibrium model of a nitrogen plasma torch has been developed to understand the effects of thermal and chemical non-equilibrium in arcs. A 2-D finite volume CFD code in association with a non-equilibrium property routine enabled extraction of steady state self-consistent distributions of various plasma quantities inside the torch under various thermal and chemical non-equilibrium conditions. Chemical non-equilibrium has been incorporated through computation of diffusive and convective fluxes in each finite volume cell in every iteration and associating corresponding thermodynamic and transport properties through the scheme of 'chemical non-equilibrium parameter' introduced by Ghorui et. al. Recombination coefficient data from Nahar et. al. and radiation data from Krey and Morris have been used in the simulation. Results are presented for distributions of temperature, pressure, velocity, current density, electric potential, species densities and chemical non-equilibrium effects. Obtained results are compared with similar results under LTE.

  7. Phase Equilibrium, Chemical Equilibrium, and a Test of the Third Law: Experiments for Physical Chemistry.

    Science.gov (United States)

    Dannhauser, Walter

    1980-01-01

    Described is an experiment designed to provide an experimental basis for a unifying point of view (utilizing theoretical framework and chemistry laboratory experiments) for physical chemistry students. Three experiments are described: phase equilibrium, chemical equilibrium, and a test of the third law of thermodynamics. (Author/DS)

  8. Non-Equilibrium Heavy Flavored Hadron Yields from Chemical Equilibrium Strangeness-Rich QGP

    OpenAIRE

    Kuznetsova, Inga; Rafelski, Johann

    2008-01-01

    The yields of heavy flavored hadrons emitted from strangeness-rich QGP are evaluated within chemical non-equilibrium statistical hadronization model, conserving strangeness, charm, and entropy yields at hadronization.

  9. Chemical equilibrium of glycerol carbonate synthesis from glycerol

    International Nuclear Information System (INIS)

    Li Jiabo; Wang Tao

    2011-01-01

    Research highlights: → Transesterification of glycerol with cyclic carbonates or alkyl carbonates is thermodynamically favourable for the preparation of glycerol carbonate from glycerol. → The reaction of glycerol and carbon dioxide is thermodynamically limited. → High temperature and low pressure is favourable to the reaction of glycerol and urea. → Increasing temperature can increase the chemical equilibrium constant for the reaction of glycerol and dimethyl carbonate. → For the reaction of glycerol and ethylene carbonate, increasing temperature can decrease the chemical equilibrium constant. - Abstract: In this paper, the chemical equilibrium for the glycerol carbonate preparation from glycerol was investigated. The chemical equilibrium constants were calculated for the reactions to produce glycerol carbonate from glycerol. The theoretical calculation was compared with the experimental results for the transesterification of glycerol with dimethyl carbonate. Transesterification of glycerol with cyclic carbonates or alkyl carbonates is thermodynamically favourable for producing glycerol carbonate from glycerol according to the equilibrium constant. Increasing temperature can increase the chemical equilibrium constant for the reaction of glycerol with dimethyl carbonate. For the reaction of glycerol with ethylene carbonate, increasing temperature can decrease the chemical equilibrium constant. The reaction of glycerol with carbon dioxide is thermodynamically limited. High temperature and low pressure are favourable to the reaction of glycerol and urea.

  10. Understanding Chemical Reaction Kinetics and Equilibrium with Interlocking Building Blocks

    Science.gov (United States)

    Cloonan, Carrie A.; Nichol, Carolyn A.; Hutchinson, John S.

    2011-01-01

    Chemical reaction kinetics and equilibrium are essential core concepts of chemistry but are challenging topics for many students, both at the high school and undergraduate university level. Visualization at the molecular level is valuable to aid understanding of reaction kinetics and equilibrium. This activity provides a discovery-based method to…

  11. Thermodynamic and transport properties of gaseous tetrafluoromethane in chemical equilibrium

    Science.gov (United States)

    Hunt, J. L.; Boney, L. R.

    1973-01-01

    Equations and in computer code are presented for the thermodynamic and transport properties of gaseous, undissociated tetrafluoromethane (CF4) in chemical equilibrium. The computer code calculates the thermodynamic and transport properties of CF4 when given any two of five thermodynamic variables (entropy, temperature, volume, pressure, and enthalpy). Equilibrium thermodynamic and transport property data are tabulated and pressure-enthalpy diagrams are presented.

  12. Surface-dependent chemical equilibrium constants and capacitances for bare and 3-cyanopropyldimethylchlorosilane coated silica nanochannels

    DEFF Research Database (Denmark)

    Andersen, Mathias Bækbo; Frey, Jared; Pennathur, Sumita

    2011-01-01

    , and pK+ are constant and independent of surface composition. Our theoretical model consists of three parts: (i) a chemical equilibrium model of the bare or coated wall, (ii) a chemical equilibrium model of the buffered bulk electrolyte, and (iii) a self-consistent Gouy–Chapman–Stern triple-layer model...... of the electrochemical double layer coupling these two equilibrium models. To validate our model, we used both pH-sensitive dye-based capillary filling experiments as well as electro-osmotic current-monitoring measurements. Using our model we predict the dependence of ζ potential, surface charge density, and capillary...

  13. Chemical vapor composites (CVC)

    International Nuclear Information System (INIS)

    Reagan, P.

    1993-01-01

    The Chemical Vapor Composite, CVC trademark , process fabricates composite material by simply mixing particles (powders and or fibers) with CVD reactants which are transported and co-deposited on a hot substrate. A key feature of the CVC process is the control provided by varing the density, geometry (aspect ratio) and composition of the entrained particles in the matrix material, during deposition. The process can fabricate composite components to net shape (± 0.013 mm) on a machined substrate in a single step. The microstructure of the deposit is described and several examples of different types of particles in the matrix are illustrated. Mechanical properties of SiC composite material fabricated with SiC powder and fiber will be presented. Several examples of low cost ceramic composite products will be shown. (orig.)

  14. Evidence-Based Approaches to Improving Chemical Equilibrium Instruction

    Science.gov (United States)

    Davenport, Jodi L.; Leinhardt, Gaea; Greeno, James; Koedinger, Kenneth; Klahr, David; Karabinos, Michael; Yaron, David J.

    2014-01-01

    Two suggestions for instruction in chemical equilibrium are presented, along with the evidence that supports these suggestions. The first is to use diagrams to connect chemical reactions to the effects of reactions on concentrations. The second is the use of the majority and minority species (M&M) strategy to analyze chemical equilibrium…

  15. Calculation of Multiphase Chemical Equilibrium by the Modified RAND Method

    DEFF Research Database (Denmark)

    Tsanas, Christos; Stenby, Erling Halfdan; Yan, Wei

    2017-01-01

    method. The modified RAND extends the classical RAND method from single-phase chemical reaction equilibrium of ideal systems to multiphase chemical equilibrium of nonideal systems. All components in all phases are treated in the same manner and the system Gibbs energy can be used to monitor convergence....... This is the first time that modified RAND was applied to multiphase chemical equilibrium systems. The combined algorithm was tested using nine examples covering vapor–liquid (VLE) and vapor–liquid–liquid equilibria (VLLE) of ideal and nonideal reaction systems. Successive substitution provided good initial......A robust and efficient algorithm for simultaneous chemical and phase equilibrium calculations is proposed. It combines two individual nonstoichiometric solving procedures: a nested-loop method with successive substitution for the first steps and final convergence with the second-order modified RAND...

  16. Chemical equilibrium models of interstellar gas clouds

    International Nuclear Information System (INIS)

    Freeman, A.

    1982-10-01

    This thesis contains work which helps towards our understanding of the chemical processes and astrophysical conditions in interstellar clouds, across the whole range of cloud types. The object of the exercise is to construct a mathematical model representing a large system of two-body chemical reactions in order to deduce astrophysical parameters and predict molecular abundances and chemical pathways. Comparison with observations shows that this type of model is valid but also indicates that our knowledge of some chemical reactions is incomplete. (author)

  17. Wave propagation in a quasi-chemical equilibrium plasma

    Science.gov (United States)

    Fang, T.-M.; Baum, H. R.

    1975-01-01

    Wave propagation in a quasi-chemical equilibrium plasma is studied. The plasma is infinite and without external fields. The chemical reactions are assumed to result from the ionization and recombination processes. When the gas is near equilibrium, the dominant role describing the evolution of a reacting plasma is played by the global conservation equations. These equations are first derived and then used to study the small amplitude wave motion for a near-equilibrium situation. Nontrivial damping effects have been obtained by including the conduction current terms.

  18. Speleothems as Examples of Chemical Equilibrium Processes.

    Science.gov (United States)

    Wilson, James R.

    1984-01-01

    The chemical formation of speleothems such as stalactites and stalagmites is poorly understood by introductory geology instructors and misrepresented in most textbooks. Although evaporation may be a controlling factor in some caves, it is necessary to consider chemical precipitation as more important in controlling the diagenesis of calcium…

  19. CLOUDS IN SUPER-EARTH ATMOSPHERES: CHEMICAL EQUILIBRIUM CALCULATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Mbarek, Rostom; Kempton, Eliza M.-R., E-mail: mbarekro@grinnell.edu, E-mail: kemptone@grinnell.edu [Department of Physics, Grinnell College, Grinnell, IA 50112 (United States)

    2016-08-20

    Recent studies have unequivocally proven the existence of clouds in super-Earth atmospheres. Here we provide a theoretical context for the formation of super-Earth clouds by determining which condensates are likely to form under the assumption of chemical equilibrium. We study super-Earth atmospheres of diverse bulk composition, which are assumed to form by outgassing from a solid core of chondritic material, following Schaefer and Fegley. The super-Earth atmospheres that we study arise from planetary cores made up of individual types of chondritic meteorites. They range from highly reducing to oxidizing and have carbon to oxygen (C:O) ratios that are both sub-solar and super-solar, thereby spanning a range of atmospheric composition that is appropriate for low-mass exoplanets. Given the atomic makeup of these atmospheres, we minimize the global Gibbs free energy of formation for over 550 gases and condensates to obtain the molecular composition of the atmospheres over a temperature range of 350–3000 K. Clouds should form along the temperature–pressure boundaries where the condensed species appear in our calculation. We find that the composition of condensate clouds depends strongly on both the H:O and C:O ratios. For the super-Earth archetype GJ 1214b, KCl and ZnS are the primary cloud-forming condensates at solar composition, in agreement with previous work. However, for oxidizing atmospheres, K{sub 2}SO{sub 4} and ZnO condensates are favored instead, and for carbon-rich atmospheres with super-solar C:O ratios, graphite clouds appear. For even hotter planets, clouds form from a wide variety of rock-forming and metallic species.

  20. Investigation of Chemical Equilibrium Kinetics by the Electromigration Method

    CERN Document Server

    Bozhikov, G A; Bontchev, G D; Maslov, O D; Milanov, M V; Dmitriev, S N

    2002-01-01

    Measurement of the chemical reaction rates for complex formation as well as hydrolysis type reactions by the method of horizontal zone electrophoresis is outlined. The correlation between chemical equilibrium kinetics and electrodiffusion processes in a constant d.c. electric field is described. In model electromigration experiments the reaction rate constant of the complex formation of Hf(IV) and DTPA is determined.

  1. Analysing chemical equilibrium conditions when studying butyl acetate synthesis

    OpenAIRE

    Álvaro Orjuela Londoño; Fernando Leiva Lenis; Luis Alejandro Boyacá Mendivelso; Gerardo Rodríguez Niño; Luis María Carballo Suárez

    2010-01-01

    This work studied the liquid phase of acetic acid and butyl alcohol esterification reaction (P atm = 560 mmHg),using an ion exchange resin (Lewatit K-2431) as catalyst. A set of assays were carried out for determining the effect of catalyst load, temperature and molar ratio (acid/alcohol) on chemical equilibrium constant. Components’ selective sorption on the resin matrix was noticed; its effect on equilibrium conditions was verified, by using different acid/alcohol starting ratios. A non-ide...

  2. The η/s of hadrons out of chemical equilibrium

    International Nuclear Information System (INIS)

    Wiranata, A; Wang, X N; Prakash, M; Huovinen, P; Koch, V

    2014-01-01

    We study how the shear viscosity, η, entropy density, s, and η/s depend on growing hadron chemical potentials resulting from the loss of chemical equilibrium during the evolution of a relativistic heavy-ion collision. Our calculations here are for an interacting pion gas in a system of net baryon number zero. Time evolution of the temperature and pion chemical potential are taken from ideal fluid hydrodynamic calculations of RHIC and LHC collisions. We find that the shear viscosity decreases whereas the entropy density increases with increasing pion chemical potential resulting in values of η/s that are slightly reduced from the case of chemical potentials being zero when chemical equilibrium prevails. Our results indicate that the inclusion of additional mesons and baryons will likely lead to further reduction in the value of η/s.

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

    International Nuclear Information System (INIS)

    Helgstrand, Magnus; Haerd, Torleif; Allard, Peter

    2000-01-01

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

  4. Non-equilibrium Quasi-Chemical Nucleation Model

    Science.gov (United States)

    Gorbachev, Yuriy E.

    2018-04-01

    Quasi-chemical model, which is widely used for nucleation description, is revised on the basis of recent results in studying of non-equilibrium effects in reacting gas mixtures (Kolesnichenko and Gorbachev in Appl Math Model 34:3778-3790, 2010; Shock Waves 23:635-648, 2013; Shock Waves 27:333-374, 2017). Non-equilibrium effects in chemical reactions are caused by the chemical reactions themselves and therefore these contributions should be taken into account in the corresponding expressions for reaction rates. Corrections to quasi-equilibrium reaction rates are of two types: (a) spatially homogeneous (caused by physical-chemical processes) and (b) spatially inhomogeneous (caused by gas expansion/compression processes and proportional to the velocity divergency). Both of these processes play an important role during the nucleation and are included into the proposed model. The method developed for solving the generalized Boltzmann equation for chemically reactive gases is applied for solving the set of equations of the revised quasi-chemical model. It is shown that non-equilibrium processes lead to essential deviation of the quasi-stationary distribution and therefore the nucleation rate from its traditional form.

  5. From Chemical Forces to Chemical Rates: A Historical/Philosophical Foundation for the Teaching of Chemical Equilibrium

    Science.gov (United States)

    Quilez, Juan

    2009-01-01

    With this paper, our main aim is to contribute to the realisation of the chemical reactivity concept, tracing the historical evolution of the concept of chemical affinity that eventually supported the concept of chemical equilibrium. We will concentrate on searching for the theoretical grounds of three key chemical equilibrium ideas: "incomplete…

  6. Site-specific functionalization for chemical speciation of Cr(III) and Cr(VI) using polyaniline impregnated nanocellulose composite: equilibrium, kinetic, and thermodynamic modeling

    Science.gov (United States)

    Jain, Priyanka; Varshney, Shilpa; Srivastava, Shalini

    2017-07-01

    Site-specific functionalizations are the emergent attention for the enhancement of sorption latent of heavy metals. Limited chemistry has been applied for the fabrication of diafunctionalized materials having potential to tether both environmentally stable oxidation states of chromium (Cr(III) and Cr(VI). Polyaniline impregnated nanocellulose composite (PANI-NCC) has been fabricated using click chemistry and explored for the removal of Cr(III) and Cr(VI) from hydrological environment. The structure, stability, morphology, particle size, surface area, hydrophilicity, and porosity of fabricated PANI-NCC were characterized comprehensively using analytical techniques and mathematical tools. The maximum sorption performance of PANI-NCC was procured for (Cr(III): 47.06 mg g-1; 94.12 %) and (Cr(VI): 48.92 mg g-1; 97.84 %) by equilibrating 0.5 g sorbent dose with 1000 mL of 25 mg L-1 chromium conc. at pH 6.5 and 2.5 for Cr(III) and Cr(VI), respectively. The sorption data showed a best fit to the Langmuir isotherm and pseudo-second-order kinetic model. The negative value of Δ G° (-8.59 and -11.16 kJ mol-1) and Δ H° (66.46 × 10-1 and 17.84 × 10-1 kJ mol-1), and positive value of Δ S° (26.66 and 31.46 J mol-1K-1) for Cr(III) and Cr(VI), respectively, reflect the spontaneous, feasibility, and exothermic nature of the sorption process. The application of fabricated PANI-NCC for removing both the forms of chromium in the presence of other heavy metals was also tested at laboratory and industrial waste water regime. These findings open up new avenues in the row of high performance, scalable, and economic nanobiomaterial for the remediation of both forms of chromium from water streams.

  7. Dynamics of chemical equilibrium of hadronic matter close to Tc

    International Nuclear Information System (INIS)

    Noronha-Hostler, J.; Beitel, M.; Greiner, C.; Shovkovy, I.

    2010-01-01

    Quick chemical equilibration times of hadrons (specifically, pp-bar, KK-bar, ΛΛ-bar, and ΩΩ-bar pairs) within a hadron gas are explained dynamically using Hagedorn states, which drive particles into equilibrium close to the critical temperature. Within this scheme, we use master equations and derive various analytical estimates for the chemical equilibration times. We compare our model to recent lattice results and find that for both T c =176 MeV and T c =196 MeV, the hadrons can reach chemical equilibrium almost immediately, well before the chemical freeze-out temperatures found in thermal fits for a hadron gas without Hagedorn states. Furthermore, the ratios p/π, K/π, Λ/π, and Ω/π match experimental values well in our dynamical scenario.

  8. Status of chemical equilibrium in relativistic heavy-ion collisions

    Indian Academy of Sciences (India)

    Chemical equilibrium; particle multiplicities. PACS Nos 24.10.Pa; 25.75.Dw; 25.75.-q. 1. Introduction. In hydrodynamic models [1] the freeze-out surface is very sensitive on the initial condi- tions and is therefore ... not agree with a recent similar analysis of Pb–Pb data [12] imposing full strangeness equi- librium. The main ...

  9. A New Multimedia Application for Teaching and Learning Chemical Equilibrium

    Science.gov (United States)

    Ollino, Mario; Aldoney, Jenny; Domínguez, Ana M.; Merino, Cristian

    2018-01-01

    This study presents a method for teaching the subject of chemical equilibrium in which students engage in self-learning mediated by the use of a new multimedia animation (SEQ-alfa©). This method is presented together with evidence supporting its advantages. At a microscopic level, the simulator shows the mutual transformation of A molecules into B…

  10. Learning of Chemical Equilibrium through Modelling-Based Teaching

    Science.gov (United States)

    Maia, Poliana Flavia; Justi, Rosaria

    2009-01-01

    This paper presents and discusses students' learning process of chemical equilibrium from a modelling-based approach developed from the use of the "Model of Modelling" diagram. The investigation was conducted in a regular classroom (students 14-15 years old) and aimed at discussing how modelling-based teaching can contribute to students…

  11. Chemical Equilibrium and Polynomial Equations: Beware of Roots.

    Science.gov (United States)

    Smith, William R.; Missen, Ronald W.

    1989-01-01

    Describes two easily applied mathematical theorems, Budan's rule and Rolle's theorem, that in addition to Descartes's rule of signs and intermediate-value theorem, are useful in chemical equilibrium. Provides examples that illustrate the use of all four theorems. Discusses limitations of the polynomial equation representation of chemical…

  12. Modified NASA-Lewis chemical equilibrium code for MHD applications

    Science.gov (United States)

    Sacks, R. A.; Geyer, H. K.; Grammel, S. J.; Doss, E. D.

    1979-01-01

    A substantially modified version of the NASA-Lewis Chemical Equilibrium Code was recently developed. The modifications were designed to extend the power and convenience of the Code as a tool for performing combustor analysis for MHD systems studies. The effect of the programming details is described from a user point of view.

  13. A kinetic and equilibrium analysis of silicon carbide chemical vapor deposition on monofilaments

    Science.gov (United States)

    Gokoglu, S. A.; Kuczmarski, M. A.

    1993-01-01

    Chemical kinetics of atmospheric pressure silicon carbide (SiC) chemical vapor deposition (CVD) from dilute silane and propane source gases in hydrogen is numerically analyzed in a cylindrical upflow reactor designed for CVD on monofilaments. The chemical composition of the SiC deposit is assessed both from the calculated total fluxes of carbon and silicon and from chemical equilibrium considerations for the prevailing temperatures and species concentrations at and along the filament surface. The effects of gas and surface chemistry on the evolution of major gas phase species are considered in the analysis.

  14. Non-equilibrium reaction rates in chemical kinetic equations

    Science.gov (United States)

    Gorbachev, Yuriy

    2018-05-01

    Within the recently proposed asymptotic method for solving the Boltzmann equation for chemically reacting gas mixture, the chemical kinetic equations has been derived. Corresponding one-temperature non-equilibrium reaction rates are expressed in terms of specific heat capacities of the species participate in the chemical reactions, bracket integrals connected with the internal energy transfer in inelastic non-reactive collisions and energy transfer coefficients. Reactions of dissociation/recombination of homonuclear and heteronuclear diatomic molecules are considered. It is shown that all reaction rates are the complex functions of the species densities, similarly to the unimolecular reaction rates. For determining the rate coefficients it is recommended to tabulate corresponding bracket integrals, additionally to the equilibrium rate constants. Correlation of the obtained results with the irreversible thermodynamics is established.

  15. Chemical composition of patikaraparpam.

    Science.gov (United States)

    Saraswathy, A; Rani, M G; Susan, T; Purushothaman, K K

    1997-04-01

    Patikaraparpam, a Siddha formulation in prepared by trituration of potash alum with egg albumin followed by calcinatin. The three authentic laboratories made parpams as well as six commercial samples have been examined for their chemical composition. The analytical data that emerged from the analysis of the above samples showed that seven parpams contained only aluminium sulphate and they did respond to tests for potassium. An inspection of the crude drugs patikaram' available in the market established that potash alum and ammonia alum are indiscriminateldy taken for use, according to literature, only potash alum should be used in Indian system of medicine. Patikarapparapam is indicated in urinary inflammations and obstructions and is a reputed diuretic. Potassium salts are established diuretic. These studies show that the raw drugs sellers, the pharamaceutists or manufacturers of medicine and the physician as well should make sure that only potash alum is used in Indian medicine.

  16. Spectral Quasi-Equilibrium Manifold for Chemical Kinetics.

    Science.gov (United States)

    Kooshkbaghi, Mahdi; Frouzakis, Christos E; Boulouchos, Konstantinos; Karlin, Iliya V

    2016-05-26

    The Spectral Quasi-Equilibrium Manifold (SQEM) method is a model reduction technique for chemical kinetics based on entropy maximization under constraints built by the slowest eigenvectors at equilibrium. The method is revisited here and discussed and validated through the Michaelis-Menten kinetic scheme, and the quality of the reduction is related to the temporal evolution and the gap between eigenvalues. SQEM is then applied to detailed reaction mechanisms for the homogeneous combustion of hydrogen, syngas, and methane mixtures with air in adiabatic constant pressure reactors. The system states computed using SQEM are compared with those obtained by direct integration of the detailed mechanism, and good agreement between the reduced and the detailed descriptions is demonstrated. The SQEM reduced model of hydrogen/air combustion is also compared with another similar technique, the Rate-Controlled Constrained-Equilibrium (RCCE). For the same number of representative variables, SQEM is found to provide a more accurate description.

  17. Equilibrium chemical transformations in NaPO3 + NaCl melts

    International Nuclear Information System (INIS)

    Kovarskaya, E.N.; Rodionov, Yu.I.

    1988-01-01

    Because of the problems of the burial of solidified radioactive wastes into different geological rock formations, in particular into massives of rock-salt, the state of molten polyphosphate-chloride mixtures (taking into account the chemical character of the interaction of their components) for a prolonged period of time. The equilibrium products of the reaction in the NaPO 3 -NaCl system were studied in melts in air in the composition range of 30-70 mole % NaCl. It was shown that with increase in the NaCl content in the mixtures, the polyphosphate gradually depolymerizes to sodium tri-, di-, and monophosphates, and the composition of the equilibrium melts is dependent only on the ratio between the components in the initial molten mixtures. The time until the equilibrium is attained is shorter, the higher is the experimental temperature

  18. Effects of Confinement on Chemical Reaction Equilibrium in Nanoporous Materials

    Czech Academy of Sciences Publication Activity Database

    Smith, W.R.; Lísal, Martin; Brennan, J.K.

    2006-01-01

    Roč. 3984, - (2006), s. 743-751 ISSN 0302-9743 R&D Projects: GA ČR(CZ) GA203/05/0725; GA AV ČR 1ET400720507 Grant - others:NRCC(CA) OGP 1041 Institutional research plan: CEZ:AV0Z40720504 Keywords : nanoporous materials * chemical reaction equilibrium Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.402, year: 2005

  19. An implicit flux-split algorithm to calculate hypersonic flowfields in chemical equilibrium

    Science.gov (United States)

    Palmer, Grant

    1987-01-01

    An implicit, finite-difference, shock-capturing algorithm that calculates inviscid, hypersonic flows in chemical equilibrium is presented. The flux vectors and flux Jacobians are differenced using a first-order, flux-split technique. The equilibrium composition of the gas is determined by minimizing the Gibbs free energy at every node point. The code is validated by comparing results over an axisymmetric hemisphere against previously published results. The algorithm is also applied to more practical configurations. The accuracy, stability, and versatility of the algorithm have been promising.

  20. Non-equilibrium effects in high temperature chemical reactions

    Science.gov (United States)

    Johnson, Richard E.

    1987-01-01

    Reaction rate data were collected for chemical reactions occurring at high temperatures during reentry of space vehicles. The principle of detailed balancing is used in modeling kinetics of chemical reactions at high temperatures. Although this principle does not hold for certain transient or incubation times in the initial phase of the reaction, it does seem to be valid for the rates of internal energy transitions that occur within molecules and atoms. That is, for every rate of transition within the internal energy states of atoms or molecules, there is an inverse rate that is related through an equilibrium expression involving the energy difference of the transition.

  1. Exploring Chemical Equilibrium with Poker Chips: A General Chemistry Laboratory Exercise

    Science.gov (United States)

    Bindel, Thomas H.

    2012-01-01

    A hands-on laboratory exercise at the general chemistry level introduces students to chemical equilibrium through a simulation that uses poker chips and rate equations. More specifically, the exercise allows students to explore reaction tables, dynamic chemical equilibrium, equilibrium constant expressions, and the equilibrium constant based on…

  2. Students' and Teachers' Misapplication of Le Chatelier's Principle: Implications for the Teaching of Chemical Equilibrium.

    Science.gov (United States)

    Quilez-Pardo, Juan; Solaz-Portoles, Joan Josep

    1995-01-01

    Study of strategies and procedures of 170 students and 40 teachers when solving chemical equilibrium problems found misconceptions emerging through: misapplication of Le Chatelier's Principle, use of rote-learning recall, incorrect control of variables, limited use of chemical equilibrium law, lack of mastery of chemical equilibrium principles,…

  3. Determination of equilibrium composition of thermally ionized monoatomic gas under different physical conditions

    Science.gov (United States)

    Romanova, M. S.; Rydalevskaya, M. A.

    2017-05-01

    Perfect gas mixtures that result from thermal ionization of spatially and chemically homogeneous monoatomic gases are considered. Equilibrium concentrations of the components of such mixtures are determined using integration over the momentum space and summation with respect to energy levels of the distribution functions that maximize the entropy of system under condition for constancy of the total number of nuclei and electrons. It is demonstrated that such a method allows significant simplification of the calculation of the equilibrium composition for ionized mixtures at different temperatures and makes it possible to study the degree of ionization of gas versus gas density and number in the periodic table of elements.

  4. Numerical simulation of air hypersonic flows with equilibrium chemical reactions

    Science.gov (United States)

    Emelyanov, Vladislav; Karpenko, Anton; Volkov, Konstantin

    2018-05-01

    The finite volume method is applied to solve unsteady three-dimensional compressible Navier-Stokes equations on unstructured meshes. High-temperature gas effects altering the aerodynamics of vehicles are taken into account. Possibilities of the use of graphics processor units (GPUs) for the simulation of hypersonic flows are demonstrated. Solutions of some test cases on GPUs are reported, and a comparison between computational results of equilibrium chemically reacting and perfect air flowfields is performed. Speedup of solution on GPUs with respect to the solution on central processor units (CPUs) is compared. The results obtained provide promising perspective for designing a GPU-based software framework for practical applications.

  5. An approximate method for calculating composition of the non-equilibrium explosion products of hydrocarbons and oxygen

    International Nuclear Information System (INIS)

    Shargatov, V A; Gubin, S A; Okunev, D Yu

    2016-01-01

    We develop a method for calculating the changes in composition of the explosion products in the case where the complete chemical equilibrium is absent but the bimolecular reactions are in quasi-equilibrium with the exception bimolecular reactions with one of the components of the mixture. We investigate the possibility of using the method of 'quasiequilibrium' for mixtures of hydrocarbons and oxygen. The method is based on the assumption of the existence of the partial chemical equilibrium in the explosion products. Without significant loss of accuracy to the solution of stiff differential equations detailed kinetic mechanism can be replaced by one or two differential equation and a system of algebraic equations. This method is always consistent with the detailed mechanism and can be used separately or in conjunction with the solution of a stiff system for chemically non-equilibrium mixtures replacing it when bimolecular reactions are near to equilibrium. (paper)

  6. Incorporation of a Chemical Equilibrium Equation of State into LOCI-Chem

    Science.gov (United States)

    Cox, Carey F.

    2005-01-01

    Renewed interest in development of advanced high-speed transport, reentry vehicles and propulsion systems has led to a resurgence of research into high speed aerodynamics. As this flow regime is typically dominated by hot reacting gaseous flow, efficient models for the characteristic chemical activity are necessary for accurate and cost effective analysis and design of aerodynamic vehicles that transit this regime. The LOCI-Chem code recently developed by Ed Luke at Mississippi State University for NASA/MSFC and used by NASA/MSFC and SSC represents an important step in providing an accurate, efficient computational tool for the simulation of reacting flows through the use of finite-rate kinetics [3]. Finite rate chemistry however, requires the solution of an additional N-1 species mass conservation equations with source terms involving reaction kinetics that are not fully understood. In the equilibrium limit, where the reaction rates approach infinity, these equations become very stiff. Through the use of the assumption of local chemical equilibrium the set of governing equations is reduced back to the usual gas dynamic equations, and thus requires less computation, while still allowing for the inclusion of reacting flow phenomenology. The incorporation of a chemical equilibrium equation of state module into the LOCI-Chem code was the primary objective of the current research. The major goals of the project were: (1) the development of a chemical equilibrium composition solver, and (2) the incorporation of chemical equilibrium solver into LOCI-Chem. Due to time and resource constraints, code optimization was not considered unless it was important to the proper functioning of the code.

  7. Diffusion approximations to the chemical master equation only have a consistent stochastic thermodynamics at chemical equilibrium.

    Science.gov (United States)

    Horowitz, Jordan M

    2015-07-28

    The stochastic thermodynamics of a dilute, well-stirred mixture of chemically reacting species is built on the stochastic trajectories of reaction events obtained from the chemical master equation. However, when the molecular populations are large, the discrete chemical master equation can be approximated with a continuous diffusion process, like the chemical Langevin equation or low noise approximation. In this paper, we investigate to what extent these diffusion approximations inherit the stochastic thermodynamics of the chemical master equation. We find that a stochastic-thermodynamic description is only valid at a detailed-balanced, equilibrium steady state. Away from equilibrium, where there is no consistent stochastic thermodynamics, we show that one can still use the diffusive solutions to approximate the underlying thermodynamics of the chemical master equation.

  8. Investigation of chemical equilibrium kinetics by the electromigration method

    International Nuclear Information System (INIS)

    Bozhikov, G.A.; Ivanov, P.I.; Maslov, O.D.; Dmitriev, S.N.; Bontchev, G.D.; Milanov, M.V.

    2003-01-01

    The measurement of the chemical reaction rates for complex formation as well as hydrolysis type reactions by the method of horizontal zone electrophoresis is outlined. The correlation between chemical equilibrium kinetics and electrodiffusion processes in a constant d.c. electric field is described. In model electromigration experiments the reaction rate constant of the formation a complex by Hf(IV) and diethylenetriaminepentaacetic acid (DTPA) is determined. The electrophoretic mobility, diffusion coefficient and stability constant of the [HfDTPA] - complex are calculated, taking into account experimental electrophoretic data obtained at 298.15±0.05 K and constant ionic strength. No-carrier-added 175 Hf radionuclide was used in electromigration experiments at concentrations of 10 -10 -10 -11 M. (orig.)

  9. Self-organization of grafted polyelectrolyte layers via the coupling of chemical equilibrium and physical interactions.

    Science.gov (United States)

    Tagliazucchi, Mario; de la Cruz, Mónica Olvera; Szleifer, Igal

    2010-03-23

    The competition between chemical equilibrium, for example protonation, and physical interactions determines the molecular organization and functionality of biological and synthetic systems. Charge regulation by displacement of acid-base equilibrium induced by changes in the local environment provides a feedback mechanism that controls the balance between electrostatic, van der Waals, steric interactions and molecular organization. Which strategies do responsive systems follow to globally optimize chemical equilibrium and physical interactions? We address this question by theoretically studying model layers of end-grafted polyacids. These layers spontaneously form self-assembled aggregates, presenting domains of controlled local pH and whose morphologies can be manipulated by the composition of the solution in contact with the film. Charge regulation stabilizes micellar domains over a wide range of pH by reducing the local charge in the aggregate at the cost of chemical free energy and gaining in hydrophobic interactions. This balance determines the boundaries between different aggregate morphologies. We show that a qualitatively new form of organization arises from the coupling between physical interactions and protonation equilibrium. This optimization strategy presents itself with polyelectrolytes coexisting in two different and well-defined protonation states. Our results underline the need of considering the coupling between chemical equilibrium and physical interactions due to their highly nonadditive behavior. The predictions provide guidelines for the creation of responsive polymer layers presenting self-organized patterns with functional properties and they give insights for the understanding of competing interactions in highly inhomogeneous and constrained environments such as those relevant in nanotechnology and those responsible for biological cells function.

  10. Minimizing the Free Energy: A Computer Method for Teaching Chemical Equilibrium Concepts.

    Science.gov (United States)

    Heald, Emerson F.

    1978-01-01

    Presents a computer method for teaching chemical equilibrium concepts using material balance conditions and the minimization of the free energy. Method for the calculation of chemical equilibrium, the computer program used to solve equilibrium problems and applications of the method are also included. (HM)

  11. Direct measurement of methane hydrate composition along the hydrate equilibrium boundary

    Science.gov (United States)

    Circone, S.; Kirby, S.H.; Stern, L.A.

    2005-01-01

    The composition of methane hydrate, namely nW for CH 4??nWH2O, was directly measured along the hydrate equilibrium boundary under conditions of excess methane gas. Pressure and temperature conditions ranged from 1.9 to 9.7 MPa and 263 to 285 K. Within experimental error, there is no change in hydrate composition with increasing pressure along the equilibrium boundary, but nW may show a slight systematic decrease away from this boundary. A hydrate stoichiometry of n W = 5.81-6.10 H2O describes the entire range of measured values, with an average composition of CH4??5.99(??0.07) H2O along the equilibrium boundary. These results, consistent with previously measured values, are discussed with respect to the widely ranging values obtained by thermodynamic analysis. The relatively constant composition of methane hydrate over the geologically relevant pressure and temperature range investigated suggests that in situ methane hydrate compositions may be estimated with some confidence. ?? 2005 American Chemical Society.

  12. Surface-dependent chemical equilibrium constants and capacitances for bare and 3-cyanopropyldimethylchlorosilane coated silica nanochannels.

    Science.gov (United States)

    Andersen, Mathias Bækbo; Frey, Jared; Pennathur, Sumita; Bruus, Henrik

    2011-01-01

    We present a combined theoretical and experimental analysis of the solid-liquid interface of fused-silica nanofabricated channels with and without a hydrophilic 3-cyanopropyldimethylchlorosilane (cyanosilane) coating. We develop a model that relaxes the assumption that the surface parameters C(1), C(2), and pK(+) are constant and independent of surface composition. Our theoretical model consists of three parts: (i) a chemical equilibrium model of the bare or coated wall, (ii) a chemical equilibrium model of the buffered bulk electrolyte, and (iii) a self-consistent Gouy-Chapman-Stern triple-layer model of the electrochemical double layer coupling these two equilibrium models. To validate our model, we used both pH-sensitive dye-based capillary filling experiments as well as electro-osmotic current-monitoring measurements. Using our model we predict the dependence of ζ potential, surface charge density, and capillary filling length ratio on ionic strength for different surface compositions, which can be difficult to achieve otherwise. Copyright © 2010 Elsevier Inc. All rights reserved.

  13. Transport Coefficients for the NASA Lewis Chemical Equilibrium Program

    Science.gov (United States)

    Svehla, Roger A.

    1995-01-01

    The new transport property data that will be used in the NASA Lewis Research Center's Chemical Equilibrium and Applications Program (CEA) is presented. It complements a previous publication that documented the thermodynamic and transport property data then in use. Sources of the data and a brief description of the method by which the data were obtained are given. Coefficients to calculate the viscosity, thermal conductivity, and binary interactions are given for either one, or usually, two temperature intervals, typically 300 to 1000 K and 1000 to 5000 K. The form of the transport equation is the same as used previously. The number of species was reduced from the previous database. Many species for which the data were estimated were eliminated from the database. Some ionneutral interactions were added.

  14. QUIC: a chemical kinetics code for use with the chemical equilibrium code QUIL

    International Nuclear Information System (INIS)

    Lunsford, J.L.

    1977-10-01

    A chemical rate kinetics code QUIC is described, along with a support code RATE. QUIC is designed to allow chemical kinetics calculations on a wide variety of chemical environments while operating in the overlay environment of the chemical equilibrium code QUIL. QUIC depends upon a rate-data library called LIBR. This library is maintained by RATE. RATE enters into the library all reactions in a standardized format. The code QUIC, operating in conjunction with QUIL, is interactive and written to be used from a remote terminal, with paging control provided. Plotted output is also available

  15. The Chemical Composition of Mercury

    OpenAIRE

    Nittler, Larry R.; Chabot, Nancy L.; Grove, Timothy L.; Peplowski, Patrick N.

    2017-01-01

    The chemical composition of a planetary body reflects its starting conditions modified by numerous processes during its formation and geological evolution. Measurements by X-ray, gamma-ray, and neutron spectrometers on the MESSENGER spacecraft revealed Mercury's surface to have surprisingly high abundances of the moderately volatile elements sodium, sulfur, potassium, chlorine, and thorium, and a low abundance of iron. This composition rules out some formation models for which high temperatur...

  16. Dynamic Processes of Conceptual Change: Analysis of Constructing Mental Models of Chemical Equilibrium.

    Science.gov (United States)

    Chiu, Mei-Hung; Chou, Chin-Cheng; Liu, Chia-Ju

    2002-01-01

    Investigates students' mental models of chemical equilibrium using dynamic science assessments. Reports that students at various levels have misconceptions about chemical equilibrium. Involves 10th grade students (n=30) in the study doing a series of hands-on chemical experiments. Focuses on the process of constructing mental models, dynamic…

  17. Evaluation of activities of carbons in chemical equilibrium with uranium carbonitride

    International Nuclear Information System (INIS)

    Katsura, Masahiro; Hirota, Masayuki; Miyake, Masanobu; Hamada, Kazuo.

    1992-01-01

    A mixture of uranium sesquinitride and carbon was prepared by the reaction of UC of UC 2 with N 2 in the temperature range from 700 to 1400degC. When the mixture of uranium sesquinitride and carbon is kept at temperatures above 1200degC in the atmosphere of N 2 at low pressure, the state where uranium carbonitride (UC 1-x N x ) and carbon are present together in chemical equilibrium will be established. A thermodynamic analysis suggests that, in the equilibrium state, the composition of UC 1-x N x is determined by the chemical activity of carbon, a c , which is related to the chemical potential of the carbon, μ c , by the equation, μ c = μ c deg + RT 1n a c . Here μ c deg refers to graphite, which is usually taken as the standard state of carbon (a c = 1). Mixtures of U 2 N 3 and carbon with several degrees of graphitization were heat-treated at 1400degC, and the composition of UC 1-x N x in the reaction product was determined. From these experimental results and the thermodynamic analysis, values of the activity of the carbon coexisting with UC 1-x N x were estimated. (author)

  18. Development of a Chemical Equilibrium Model for a Molten Core-Concrete Interaction Analysis Module

    Energy Technology Data Exchange (ETDEWEB)

    Seo, Jae Uk; Lee, Dae Young; Park, Chang Hwan [FNC Technology Co., Yongin (Korea, Republic of)

    2016-10-15

    This molten core could interact with the reactor cavity region which consists of concrete. In this process, components of molten core react with components of concrete through a lot of chemical reactions. As a result, many kinds of gas species are generated and those move up forming rising bubbles into the reactor containment atmosphere. These rising bubbles are the carrier of the many kinds of the aerosols coming from the MCCI (Molten Core Concrete Interaction) layers. To evaluate the amount of the aerosols released from the MCCI layers, the amount of the gas species generated from those layers should be calculated. The chemical equilibrium state originally implies the final state of the multiple chemical reactions; therefore, investigating the equilibrium composition of molten core can be applicable to predict the gas generation status. The most common way for finding the chemical equilibrium state is a minimization of total Gibbs free energy of the system. In this paper, the method to make good guess of initial state is suggested and chemical reaction results are compared with results of CSSI report No 164. Total mass of system and the number of atoms of each element are conserved. The tendency of calculation results is similar with results presented in CSNI Report except a few species. These differences may be caused by absence of Gibbs energy data of the species such as Fe{sub 2}SiO{sub 4}, CaFe{sub 2}O{sub 4}, U(OH){sub 3}, UO(OH), UO{sub 2}(OH), U{sub 3}O{sub 7}, La, Ce.

  19. Chemical compositions, methods of making the chemical compositions, and structures made from the chemical compositions

    Science.gov (United States)

    Yang, Lei; Cheng, Zhe; Liu, Ze; Liu, Meilin

    2015-01-13

    Embodiments of the present disclosure include chemical compositions, structures, anodes, cathodes, electrolytes for solid oxide fuel cells, solid oxide fuel cells, fuel cells, fuel cell membranes, separation membranes, catalytic membranes, sensors, coatings for electrolytes, electrodes, membranes, and catalysts, and the like, are disclosed.

  20. Chemical equilibrium. [maximizing entropy of gas system to derive relations between thermodynamic variables

    Science.gov (United States)

    1976-01-01

    The entropy of a gas system with the number of particles subject to external control is maximized to derive relations between the thermodynamic variables that obtain at equilibrium. These relations are described in terms of the chemical potential, defined as equivalent partial derivatives of entropy, energy, enthalpy, free energy, or free enthalpy. At equilibrium, the change in total chemical potential must vanish. This fact is used to derive the equilibrium constants for chemical reactions in terms of the partition functions of the species involved in the reaction. Thus the equilibrium constants can be determined accurately, just as other thermodynamic properties, from a knowledge of the energy levels and degeneracies for the gas species involved. These equilibrium constants permit one to calculate the equilibrium concentrations or partial pressures of chemically reacting species that occur in gas mixtures at any given condition of pressure and temperature or volume and temperature.

  1. A Colorful Demonstration to Visualize and Inquire into Essential Elements of Chemical Equilibrium

    Science.gov (United States)

    Eilks, Ingo; Gulacar, Ozcan

    2016-01-01

    One of the topics that chemistry teachers have a great challenge introducing is chemical equilibrium. When being introduced to chemical equilibrium, many students have difficulties in understanding that some reactions do not go to completion, as this contrasts most of their supposed prior experiences in chemistry lessons. Students may also…

  2. Teachers' Misconceptions about the Effects of Addition of More Reactants or Products on Chemical Equilibrium

    Science.gov (United States)

    Cheung, Derek; Ma, Hong-jia; Yang, Jie

    2009-01-01

    The importance of research on misconceptions about chemical equilibrium is well recognized by educators, but in the past, researchers' interest has centered on student misconceptions and has neglected teacher misconceptions. Focusing on the effects of adding more reactants or products on chemical equilibrium, this article discusses the various…

  3. The Adverse Effects of Le Chatelier's Principle on Teacher Understanding of Chemical Equilibrium

    Science.gov (United States)

    Cheung, Derek

    2009-01-01

    Although the scientific inadequacy of Le Chatelier's principle has long been documented in the literature, the principle is still treated as a central concept of chemical equilibrium by textbook writers and teachers in many countries. In the past, researchers' interest has focused on student misconceptions about chemical equilibrium and has…

  4. Promoting Pre-Service Elementary Students' Understanding of Chemical Equilibrium through Discussions in Small Groups

    Science.gov (United States)

    Bilgin, Ibrahim

    2006-01-01

    The purpose of this study was to investigate the effectiveness of small group discussion on students' conceptual understanding of chemical equilibrium. Students' understanding of chemical equilibrium concepts was measured using the Misconception Identification Test. The test consisted of 30 items and administered as pre-posttests to a total of 81…

  5. Response to Contradiction: Conflict Resolution Strategies Used by Students in Solving Problems of Chemical Equilibrium.

    Science.gov (United States)

    Niaz, Mansoor

    2001-01-01

    Illustrates how a novel problem of chemical equilibrium based on a closely related sequence of items can facilitate students' conceptual understanding. Students were presented with a chemical reaction in equilibrium to which a reactant was added as an external effect. Three studies were conducted to assess alternative conceptions. (Author/SAH)

  6. Identification and Analysis of Student Conceptions Used To Solve Chemical Equilibrium Problems.

    Science.gov (United States)

    Voska, Kirk W.; Heikkinen, Henry W.

    2000-01-01

    Identifies and quantifies the chemistry conceptions used by students when solving chemical equilibrium problems requiring application of LeChatelier's Principle, and explores the feasibility of designing a paper and pencil test to accomplish these purposes. Eleven prevalent incorrect student conceptions about chemical equilibrium were identified…

  7. Effectiveness of Instruction Based on the Constructivist Approach on Understanding Chemical Equilibrium Concepts

    Science.gov (United States)

    Akkus, Huseyin; Kadayifci, Hakki; Atasoy, Basri; Geban, Omer

    2003-01-01

    The purpose of this study was to identify misconceptions concerning chemical equilibrium concepts and to investigate the effectiveness of instruction based on the constructivist approach over traditional instruction on 10th grade students' understanding of chemical equilibrium concepts. The subjects of this study consisted of 71 10th grade…

  8. Chemical composition of lunar material.

    Science.gov (United States)

    Maxwell, J A; Abbey, S; Champ, W H

    1970-01-30

    Chemical and emission spectrographic analyses of three Apollo 11 samples, 10017-29, 10020-30, and 10084-132, are given. Major and minor constituents were determined both by conventional rock analysis methods and by a new composite scheme utilizing a lithium fluoborate method for dissolution of the samples and atomic absorption spectroscopy and colorimetry. Trace constituents were determined by optical emission spectroscopy involving a d-c arc, air-jet controlled.

  9. Chemical composition of cigarette smoke

    Energy Technology Data Exchange (ETDEWEB)

    Guerin, M. R.

    1979-01-01

    Cigarette smoke is a concentrated aerosol of liquid particles suspended in an atmosphere consisting mainly of nitrogen, oxygen, and carbon dioxide. While the precise chemical composition of the particulate and gaseous phases is dependent on the characteristics of the cigarette and the manner in which it is smoked, both phases contain tens of hundreds of individual constitutents. Notable among potentially hazardous constituents of smoke are tar, nicotine, carbon monoxide, nitric oxide, hydrogen cyanide, acrolein, benzo(a)pyrene, and N-nitrosamines.

  10. Non-equilibrium vibrational and chemical kinetics in shock heated carbon dioxide

    Science.gov (United States)

    Kosareva, A. A.

    2018-05-01

    The flows of CO2/CO/O2/O/C and CO2/CO/O mixtures behind shock waves are studied in the three-temperature, two-temperature and one-temperature approximations. The influence of the vibrational relaxation and chemical reactions on the flow composition, temperature and velocity is investigated. It is shown that the vibrational non-equilibrium has a significant effect on the macroscopic parameters of the flow near the front of the shock wave. It was found that the composition of the mixture has the greatest effect on the numerical density of CO molecules and O atoms. Also, significant differences between the values of the vibrational temperature of the asymmetric regime have been revealed.

  11. Modelling Chemical Equilibrium Partitioning with the GEMS-PSI Code

    Energy Technology Data Exchange (ETDEWEB)

    Kulik, D.; Berner, U.; Curti, E

    2004-03-01

    Sorption, co-precipitation and re-crystallisation are important retention processes for dissolved contaminants (radionuclides) migrating through the sub-surface. The retention of elements is usually measured by empirical partition coefficients (Kd), which vary in response to many factors: temperature, solid/liquid ratio, total contaminant loading, water composition, host-mineral composition, etc. The Kd values can be predicted for in-situ conditions from thermodynamic modelling of solid solution, aqueous solution or sorption equilibria, provided that stoichiometry, thermodynamic stability and mixing properties of the pure components are known (Example 1). Unknown thermodynamic properties can be retrieved from experimental Kd values using inverse modelling techniques (Example 2). An efficient, advanced tool for performing both tasks is the Gibbs Energy Minimization (GEM) approach, implemented in the user-friendly GEM-Selector (GEMS) program package, which includes the Nagra-PSI chemical thermodynamic database. The package is being further developed at PSI and used extensively in studies relating to nuclear waste disposal. (author)

  12. Modelling Chemical Equilibrium Partitioning with the GEMS-PSI Code

    International Nuclear Information System (INIS)

    Kulik, D.; Berner, U.; Curti, E.

    2004-01-01

    Sorption, co-precipitation and re-crystallisation are important retention processes for dissolved contaminants (radionuclides) migrating through the sub-surface. The retention of elements is usually measured by empirical partition coefficients (Kd), which vary in response to many factors: temperature, solid/liquid ratio, total contaminant loading, water composition, host-mineral composition, etc. The Kd values can be predicted for in-situ conditions from thermodynamic modelling of solid solution, aqueous solution or sorption equilibria, provided that stoichiometry, thermodynamic stability and mixing properties of the pure components are known (Example 1). Unknown thermodynamic properties can be retrieved from experimental Kd values using inverse modelling techniques (Example 2). An efficient, advanced tool for performing both tasks is the Gibbs Energy Minimization (GEM) approach, implemented in the user-friendly GEM-Selector (GEMS) program package, which includes the Nagra-PSI chemical thermodynamic database. The package is being further developed at PSI and used extensively in studies relating to nuclear waste disposal. (author)

  13. Chemical composition of Chinese palm fruit and chemical properties ...

    African Journals Online (AJOL)

    ... chemical properties and could be used as edible oils and for industrial applications. ... on it, which can provide useful information for Chinese oil palm industry. Key words: Chemical composition, palm fruit, palm oil, palm kernel oil, chemical ...

  14. Geochemical modelling of groundwater evolution using chemical equilibrium codes

    International Nuclear Information System (INIS)

    Pitkaenen, P.; Pirhonen, V.

    1991-01-01

    Geochemical equilibrium codes are a modern tool in studying interaction between groundwater and solid phases. The most common used programs and application subjects are shortly presented in this article. The main emphasis is laid on the approach method of using calculated results in evaluating groundwater evolution in hydrogeological system. At present in geochemical equilibrium modelling also kinetic as well as hydrologic constrains along a flow path are taken into consideration

  15. Formation of nitric acid hydrates - A chemical equilibrium approach

    Science.gov (United States)

    Smith, Roland H.

    1990-01-01

    Published data are used to calculate equilibrium constants for reactions of the formation of nitric acid hydrates over the temperature range 190 to 205 K. Standard enthalpies of formation and standard entropies are calculated for the tri- and mono-hydrates. These are shown to be in reasonable agreement with earlier calorimetric measurements. The formation of nitric acid trihydrate in the polar stratosphere is discussed in terms of these equilibrium constants.

  16. Iteration scheme for implicit calculations of kinetic and equilibrium chemical reactions in fluid dynamics

    International Nuclear Information System (INIS)

    Ramshaw, J.D.; Chang, C.H.

    1995-01-01

    An iteration scheme for the implicit treatment of equilibrium chemical reactions in partial equilibrium flow has previously been described. Here we generalize this scheme to kinetic reactions as well as equilibrium reactions. This extends the applicability of the scheme to problems with kinetic reactions that are fast in regions of the flow field but slow in others. The resulting scheme thereby provides a single unified framework for the implicit treatment of an arbitrary number of coupled equilibrium and kinetic reactions in chemically reacting fluid flow. 10 refs., 2 figs

  17. Speeding up compositional reservoir simulation through an efficient implementation of phase equilibrium calculation

    DEFF Research Database (Denmark)

    Belkadi, Abdelkrim; Yan, Wei; Moggia, Elsa

    2013-01-01

    Compositional reservoir simulations are widely used to simulate reservoir processes with strong compositional effects, such as gas injection. The equations of state (EoS) based phase equilibrium calculation is a time consuming part in this type of simulations. The phase equilibrium problem can....... Application of the shadow region method to skip stability analysis can further cut the phase equilibrium calculation time. Copyright 2013, Society of Petroleum Engineers....

  18. SOLGASMIX-PV, Chemical System Equilibrium of Gaseous and Condensed Phase Mixtures

    International Nuclear Information System (INIS)

    Besmann, T.M.

    1986-01-01

    1 - Description of program or function: SOLGASMIX-PV, which is based on the earlier SOLGAS and SOLGASMIX codes, calculates equilibrium relationships in complex chemical systems. Chemical equilibrium calculations involve finding the system composition, within certain constraints, which contains the minimum free energy. The constraints are the preservation of the masses of each element present and either constant pressure or volume. SOLGASMIX-PV can calculate equilibria in systems containing a gaseous phase, condensed phase solutions, and condensed phases of invariant and variable stoichiometry. Either a constant total gas volume or a constant total pressure can be assumed. Unit activities for condensed phases and ideality for solutions are assumed, although nonideal systems can be handled provided activity coefficient relationships are available. 2 - Restrictions on the complexity of the problem: The program is designed to handle a maximum of 20 elements, 99 substances, and 10 mixtures, where the gas phase is considered a mixture. Each substance is either a gas or condensed phase species, or a member of a condensed phase mixture

  19. Influence of arc current and pressure on non-chemical equilibrium air arc behavior

    Science.gov (United States)

    Yi, WU; Yufei, CUI; Jiawei, DUAN; Hao, SUN; Chunlin, WANG; Chunping, NIU

    2018-01-01

    The influence of arc current and pressure on the non-chemical equilibrium (non-CE) air arc behavior of a nozzle structure was investigated based on the self-consistent non-chemical equilibrium model. The arc behavior during both the arc burning and arc decay phases were discussed at different currents and different pressures. We also devised the concept of a non-equilibrium parameter for a better understanding of non-CE effects. During the arc burning phase, the increasing current leads to a decrease of the non-equilibrium parameter of the particles in the arc core, while the increasing pressure leads to an increase of the non-equilibrium parameter of the particles in the arc core. During the arc decay phase, the non-CE effect will decrease by increasing the arc burning current and the nozzle pressure. Three factors together—convection, diffusion and chemical reactions—influence non-CE behavior.

  20. The local temperature and chemical potential inside a mesoscopic device driven out of equilibrium

    International Nuclear Information System (INIS)

    Wang, Pei

    2011-01-01

    In this paper we introduce a method for calculating the local temperature and chemical potential inside a mesoscopic device out of equilibrium. We show how to check the conditions of local thermal equilibrium when the whole system is out of equilibrium. In particular, we study the on-site chemical potentials inside a chain coupled to two reservoirs at a finite voltage bias. We observe in the presence of disorder a large fluctuation in on-site chemical potentials, which can be suppressed by the electron–electron interaction. By taking the average with respect to the configurations of the disorder, we recover the classical picture where the voltage drops monotonically through the resistance wire. We prove the existence of local intensive variables in a mesoscopic device which is in equilibrium or not far from equilibrium

  1. Applications of non-equilibrium plasma in chemical processes

    International Nuclear Information System (INIS)

    Patino, P.; Castro, A.

    2003-01-01

    By means of optical emission spectroscopy the population of O( 3 P) in a non-equilibrium, high voltage, oxygen plasma, and O( 3 P), H and OH in another of steam in radio frequency, have been followed. Reactions of both plasmas with liquid hydrocarbons have produced oxidation and/or hydrogenation, depending on the conditions of each one. (Author)

  2. Effect of a Perturbation on the Chemical Equilibrium: Comparison with Le Chatelier's Principle

    Science.gov (United States)

    Torres, Emilio Martinez

    2007-01-01

    This article develops a general thermodynamic treatment to predict the direction of shift in a chemical equilibrium when it is subjected to a stress. This treatment gives an inequality that relates the change in the perturbed variable and the change that the equilibrium shift produces in the conjugated variable. To illustrate the generality of…

  3. A two-dimensional, TVD numerical scheme for inviscid, high Mach number flows in chemical equilibrium

    Science.gov (United States)

    Eberhardt, S.; Palmer, G.

    1986-01-01

    A new algorithm has been developed for hypervelocity flows in chemical equilibrium. Solutions have been achieved for Mach numbers up to 15 with no adverse effect on convergence. Two methods of coupling an equilibrium chemistry package have been tested, with the simpler method proving to be more robust. Improvements in boundary conditions are still required for a production-quality code.

  4. A Computational Method for Determining the Equilibrium Composition and Product Temperature in a LH2/LOX Combustor

    Science.gov (United States)

    Sozen, Mehmet

    2003-01-01

    In what follows, the model used for combustion of liquid hydrogen (LH2) with liquid oxygen (LOX) using chemical equilibrium assumption, and the novel computational method developed for determining the equilibrium composition and temperature of the combustion products by application of the first and second laws of thermodynamics will be described. The modular FORTRAN code developed as a subroutine that can be incorporated into any flow network code with little effort has been successfully implemented in GFSSP as the preliminary runs indicate. The code provides capability of modeling the heat transfer rate to the coolants for parametric analysis in system design.

  5. Construction and repair of highly ordered 2D covalent networks by chemical equilibrium regulation.

    Science.gov (United States)

    Guan, Cui-Zhong; Wang, Dong; Wan, Li-Jun

    2012-03-21

    The construction of well-ordered 2D covalent networks via the dehydration of di-borate aromatic molecules was successfully realized through introducing a small amount of water into a closed reaction system to regulate the chemical equilibrium.

  6. Thermodynamics of open, nonisothermal chemical systems far from equilibrium

    International Nuclear Information System (INIS)

    Yoshida, Nobuo

    1992-01-01

    The thermodynamic behavior of kinetic models based on a continuously stirred tank reactor (CSTR) is studied in an attempt to seek general trends in the thermodynamic properties of open nonlinear systems. The models consist of two reversible reactions, A + nB rightleftharpoons (n + 1) B (n = 0,1,or 2) and B rightleftharpoons C, taking place in an adiabatic CSTR. The heat of reaction is incorporated, and the rate constants are assumed to follow an Arrhenius temperature dependence. The models give rise to multiple stationary states and sustained oscillations (limit cycles). The entropy difference between stationary or oscillatory states and equilibrium and the rate of entropy production in the these states are calculated as a function of the residence time in the reactor. The entropy difference and entropy production may be taken, to some extent, as indicative of the influence of irreversible processes, which disappears at equilibrium. The results of the calculations reveal the following systematic trends: (I) The entropy difference or entropy production for stable states or both always increase as the residence time is shortened, namely, as the system is displaced further from equilibrium. (II) If stable and unstable states (stationary or oscillatory) coexist under identical conditions, then the stable state invariably has a smaller value of the entropy difference or entropy production or both than the corresponding unstable state. 26 refs., 3 figs

  7. Non-equilibrium mass transfer absorption model for the design of boron isotopes chemical exchange column

    International Nuclear Information System (INIS)

    Bai, Peng; Fan, Kaigong; Guo, Xianghai; Zhang, Haocui

    2016-01-01

    Highlights: • We propose a non-equilibrium mass transfer absorption model instead of a distillation equilibrium model to calculate boron isotopes separation. • We apply the model to calculate the needed column height to meet prescribed separation requirements. - Abstract: To interpret the phenomenon of chemical exchange in boron isotopes separation accurately, the process is specified as an absorption–reaction–desorption hybrid process instead of a distillation equilibrium model, the non-equilibrium mass transfer absorption model is put forward and a mass transfer enhancement factor E is introduced to find the packing height needed to meet the specified separation requirements with MATLAB.

  8. Students' and teachers' misapplication of le chatelier's principle: Implications for the teaching of chemical equilibrium

    Science.gov (United States)

    Quílez-Pardo, Juan; Solaz-Portolés, Joan Josep

    The aim of this article was to study the reasons, strategies, and procedures that both students and teachers use to solve some chemical equilibrium questions and problems. Inappropriate conceptions on teaching and a lack of knowledge regarding the limited usefulness of Le Chatelier's principle, with its vague and ambiguous formulation and textbook presentation, may be some of the sources of misconceptions about the prediction of the effect of changing conditions on chemical equilibrium. To diagnose misconceptions and their possible sources, a written test was developed and administered to 170 1st-year university chemistry students. A chemical equilibrium problem, relating to the students' test, was solved by 40 chemistry teachers. First, we ascertained that teacher's conceptions might influence the problem-solving strategies of the learner. Based on this first aspect, our discussion also concerns students' and teachers' misconceptions related to the Le Chatelier's principle. Misconceptions emerged through: (a) misapplication and misunderstanding of Le Chatelier's principle; (b) use of rote-learning recall and algorithmic procedures; (c) incorrect control of the variables involved; (d) limited use of the chemical equilibrium law; (e) a lack of mastery of chemical equilibrium principles and difficulty in transferring such principles to new situations. To avoid chemical equilibrium misconceptions, a specific pattern of conceptual and methodological change may be considered.Received: 16 November 1993; Revised: 21 September 1994;

  9. KEMOD: A mixed chemical kinetic and equilibrium model of aqueous and solid phase geochemical reactions

    International Nuclear Information System (INIS)

    Yeh, G.T.; Iskra, G.A.

    1995-01-01

    This report presents the development of a mixed chemical Kinetic and Equilibrium MODel in which every chemical species can be treated either as a equilibrium-controlled or as a kinetically controlled reaction. The reaction processes include aqueous complexation, adsorption/desorption, ion exchange, precipitation/dissolution, oxidation/reduction, and acid/base reactions. Further development and modification of KEMOD can be made in: (1) inclusion of species switching solution algorithms, (2) incorporation of the effect of temperature and pressure on equilibrium and rate constants, and (3) extension to high ionic strength

  10. BGK-type models in strong reaction and kinetic chemical equilibrium regimes

    International Nuclear Information System (INIS)

    Monaco, R; Bianchi, M Pandolfi; Soares, A J

    2005-01-01

    A BGK-type procedure is applied to multi-component gases undergoing chemical reactions of bimolecular type. The relaxation process towards local Maxwellians, depending on mass and numerical densities of each species as well as common velocity and temperature, is investigated in two different cases with respect to chemical regimes. These cases are related to the strong reaction regime characterized by slow reactions, and to the kinetic chemical equilibrium regime where fast reactions take place. The consistency properties of both models are stated in detail. The trend to equilibrium is numerically tested and comparisons for the two regimes are performed within the hydrogen-air and carbon-oxygen reaction mechanism. In the spatial homogeneous case, it is also shown that the thermodynamical equilibrium of the models recovers satisfactorily the asymptotic equilibrium solutions to the reactive Euler equations

  11. Determination of solute organic concentration in contaminated soils using a chemical-equilibrium soil column system

    DEFF Research Database (Denmark)

    Gamst, Jesper; Kjeldsen, Peter; Christensen, Thomas Højlund

    2007-01-01

    using two soils with different content of organic carbon (f(oc) of 1.5 and 6.5%, respectively). A quadruple blind test of the ER-V system using glass beads in stead of soil showed an acceptable recovery (65-85%) of all of the 11 VOCs tested. Only for the most volatile compound (heptane, K-H similar...... to 80) an unacceptable recovery was found (9%). The contact time needed for obtaining chemical equilibrium was tested in the ER-H system by performing five test with different duration (1, 2, 4, 7 and 19 days) using the low organic carbon soil. Seven days of contact time appeared sufficient...... for determination of solute concentration in a contaminated soil were developed; (1) a chemical Equilibrium and Recirculation column test for Volatile organic chemicals (ER-V) and (2) a chemical Equilibrium and Recirculation column test for Hydrophobic organic chemicals (ER-H). The two test systems were evaluated...

  12. Coupling microscopic and mesoscopic scales to simulate chemical equilibrium between a nanometric carbon cluster and detonation products fluid.

    Science.gov (United States)

    Bourasseau, Emeric; Maillet, Jean-Bernard

    2011-04-21

    This paper presents a new method to obtain chemical equilibrium properties of detonation products mixtures including a solid carbon phase. In this work, the solid phase is modelled through a mesoparticle immersed in the fluid, such that the heterogeneous character of the mixture is explicitly taken into account. Inner properties of the clusters are taken from an equation of state obtained in a previous work, and interaction potential between the nanocluster and the fluid particles is derived from all-atoms simulations using the LCBOPII potential (Long range Carbon Bond Order Potential II). It appears that differences in chemical equilibrium results obtained with this method and the "composite ensemble method" (A. Hervouet et al., J. Phys. Chem. B, 2008, 112.), where fluid and solid phases are considered as non-interacting, are not significant, underlining the fact that considering the inhomogeneity of such system is crucial.

  13. Calculation of chemical equilibrium between aqueous solution and minerals: the EQ3/6 software package

    International Nuclear Information System (INIS)

    Wolery, T.J.

    1979-01-01

    The newly developed EQ/36 software package computes equilibrium models of aqueous geochemical systems. The package contains two principal programs: EQ3 performs distribution-of-species calculations for natural water compositions; EQ6 uses the results of EQ3 to predict the consequences of heating and cooling aqueous solutions and of irreversible reaction in rock--water systems. The programs are valuable for studying such phenomena as the formation of ore bodies, scaling and plugging in geothermal development, and the long-term disposal of nuclear waste. EQ3 and EQ6 are compared with such well-known geochemical codes as SOLMNEQ, WATEQ, REDEQL, MINEQL, and PATHI. The data base allows calculations in the temperature interval 0 to 350 0 C, at either 1 atm-steam saturation pressures or a constant 500 bars. The activity coefficient approximations for aqueous solutes limit modeling to solutions of ionic strength less than about one molal. The mathematical derivations and numerical techniques used in EQ6 are presented in detail. The program uses the Newton--Raphson method to solve the governing equations of chemical equilibrium for a system of specified elemental composition at fixed temperature and pressure. Convergence is aided by optimizing starting estimates and by under-relaxation techniques. The minerals present in the stable phase assemblage are found by several empirical methods. Reaction path models may be generated by using this approach in conjunction with finite differences. This method is analogous to applying high-order predictor--corrector methods to integrate a corresponding set of ordinary differential equations, but avoids propagation of error (drift). 8 figures, 9 tables

  14. Achieving Chemical Equilibrium: The Role of Imposed Conditions in the Ammonia Formation Reaction

    Science.gov (United States)

    Tellinghuisen, Joel

    2006-01-01

    Under conditions of constant temperature T and pressure P, chemical equilibrium occurs in a closed system (fixed mass) when the Gibbs free energy G of the reaction mixture is minimized. However, when chemical reactions occur under other conditions, other thermodynamic functions are minimized or maximized. For processes at constant T and volume V,…

  15. A Unified Graphical Representation of Chemical Thermodynamics and Equilibrium

    Science.gov (United States)

    Hanson, Robert M.

    2012-01-01

    During the years 1873-1879, J. Willard Gibbs published his now-famous set of articles that form the basis of the current perspective on chemical thermodynamics. The second article of this series, "A Method of Geometrical Representation of the Thermodynamic Properties of Substances by Means of Surfaces," published in 1873, is particularly notable…

  16. Chemical composition, secondary metabolites, in vitro gas ...

    African Journals Online (AJOL)

    Chemical composition, secondary metabolites, in vitro gas production characteristics and acceptability study of some forage for ruminant feeding in South-Western Nigeria. ... Chemical composition and qualitative analysis of saponins, phenol and steroids of the plants were determined. In vitro gas production (IVGP) was ...

  17. A multidimensional framework of conceptual change for developing chemical equilibrium learning

    Science.gov (United States)

    Chanyoo, Wassana; Suwannoi, Paisan; Treagust, David F.

    2018-01-01

    The purposes of this research is to investigate the existing chemical equilibrium lessons in Thailand based on the multidimensional framework of conceptual change, to determine how the existing lessons could enhance students' conceptual change. This research was conducted based on qualitative perspective. Document, observations and interviews were used to collect data. To comprehend all students conceptions, diagnostic tests were applied comprised of The Chemical Equilibrium Diagnostic Test (the CEDT) and The Chemical Equilibrium Test for Reveal Conceptual Change (the CETforRCC). In addition, to study students' motivations, the Motivated Strategies for Learning Questionnaire (the MSLQ) and students' task engagement were applied. Following each perspective of conceptual change - ontological, epistemological, and social/affective - the result showed that the existing chemical equilibrium unit did not enhance students' conceptual change, and some issues were found. The problems obstructed students conceptual change should be remedy under the multidimensional framework of conceptual change. Finally, some suggestions were provided to enhance students' conceptual change in chemical equilibrium effectively

  18. Chemical evolution of the Earth: Equilibrium or disequilibrium process?

    Science.gov (United States)

    Sato, M.

    1985-01-01

    To explain the apparent chemical incompatibility of the Earth's core and mantle or the disequilibrium process, various core forming mechanisms have been proposed, i.e., rapid disequilibrium sinking of molten iron, an oxidized core or protocore materials, and meteorite contamination of the upper mantle after separation from the core. Adopting concepts used in steady state thermodynamics, a method is devised for evaluating how elements should distribute stable in the Earth's interior for the present gradients of temperature, pressure, and gravitational acceleration. Thermochemical modeling gives useful insights into the nature of chemical evolution of the Earth without overly speculative assumptions. Further work must be done to reconcile siderophile elements, rare gases, and possible light elements in the outer core.

  19. Magnetic field effects on the chemical equilibrium in LaCo5-H system

    International Nuclear Information System (INIS)

    Yamamoto, Isao; Yamaguchi, Masuhiro; Deguchi, Noritaka; Miura, Shigeto.

    1997-01-01

    Magnetic field effects on the chemical equilibrium were investigated for a ferromagnetic metal hydride-hydrogen system. The equilibrium hydrogen pressure, measured in the β+γ region for LaCo 5 H x , changed significantly with the applied magnetic fields up to 15 T in the temperature range between 293 and 343 K. Namely, the measured hydrogen pressure increased with increasing magnetic fields. However, such a change in the equilibrium pressure became less remarkable with increasing temperature. These experimental results agreed with the thermodynamic calculation based on magnetic data. (author)

  20. A two-temperature chemical non-equilibrium modeling of DC arc plasma

    International Nuclear Information System (INIS)

    Qian Haiyang; Wu Bin

    2011-01-01

    To a better understanding of non-equilibrium characteristics of DC arc plasma,a two-dimensional axisymmetric two-temperature chemical non-equilibrium (2T-NCE) model is applied for direct current arc argon plasma generator with water-cooled constrictor at atmospheric pressure. The results show that the electron temperature and heavy particle temperature has a relationship under different working parameters, indicating that DC arc plasma has a strong non-equilibrium characteristic, and the variation is obvious. (authors)

  1. Non-equilibrium assembly of microtubules: from molecules to autonomous chemical robots.

    Science.gov (United States)

    Hess, H; Ross, Jennifer L

    2017-09-18

    Biological systems have evolved to harness non-equilibrium processes from the molecular to the macro scale. It is currently a grand challenge of chemistry, materials science, and engineering to understand and mimic biological systems that have the ability to autonomously sense stimuli, process these inputs, and respond by performing mechanical work. New chemical systems are responding to the challenge and form the basis for future responsive, adaptive, and active materials. In this article, we describe a particular biochemical-biomechanical network based on the microtubule cytoskeletal filament - itself a non-equilibrium chemical system. We trace the non-equilibrium aspects of the system from molecules to networks and describe how the cell uses this system to perform active work in essential processes. Finally, we discuss how microtubule-based engineered systems can serve as testbeds for autonomous chemical robots composed of biological and synthetic components.

  2. Adaptive Chemical Networks under Non-Equilibrium Conditions: The Evaporating Droplet.

    Science.gov (United States)

    Armao, Joseph J; Lehn, Jean-Marie

    2016-10-17

    Non-volatile solutes in an evaporating drop experience an out-of-equilibrium state due to non-linear concentration effects and complex flow patterns. Here, we demonstrate a small molecule chemical reaction network that undergoes a rapid adaptation response to the out-of-equilibrium conditions inside the droplet leading to control over the molecular constitution and spatial arrangement of the deposition pattern. Adaptation results in a pronounced coffee stain effect and coupling to chemical concentration gradients within the drop is demonstrated. Amplification and suppression of network species are readily identifiable with confocal fluorescence microscopy. We anticipate that these observations will contribute to the design and exploration of out-of-equilibrium chemical systems, as well as be useful towards the development of point-of-care medical diagnostics and controlled deposition of small molecules through inkjet printing. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Two-temperature chemically non-equilibrium modelling of an air supersonic ICP

    Energy Technology Data Exchange (ETDEWEB)

    El Morsli, Mbark; Proulx, Pierre [Laboratoire de Modelisation de Procedes Chimiques par Ordinateur Oppus, Departement de Genie Chimique, Universite de Sherbrooke (Ciheam) J1K 2R1 (Canada)

    2007-08-21

    In this work, a non-equilibrium mathematical model for an air inductively coupled plasma torch with a supersonic nozzle is developed without making thermal and chemical equilibrium assumptions. Reaction rate equations are written, and two coupled energy equations are used, one for the calculation of the translational-rotational temperature T{sub hr} and one for the calculation of the electro-vibrational temperature T{sub ev}. The viscous dissipation is taken into account in the translational-rotational energy equation. The electro-vibrational energy equation also includes the pressure work of the electrons, the Ohmic heating power and the exchange due to elastic collision. Higher order approximations of the Chapman-Enskog method are used to obtain better accuracy for transport properties, taking advantage of the most recent sets of collisions integrals available in the literature. The results obtained are compared with those obtained using a chemical equilibrium model and a one-temperature chemical non-equilibrium model. The influence of the power and the pressure chamber on the chemical and thermal non-equilibrium is investigated.

  4. A Study of Interactions between Mixing and Chemical Reaction Using the Rate-Controlled Constrained-Equilibrium Method

    Science.gov (United States)

    Hadi, Fatemeh; Janbozorgi, Mohammad; Sheikhi, M. Reza H.; Metghalchi, Hameed

    2016-10-01

    The rate-controlled constrained-equilibrium (RCCE) method is employed to study the interactions between mixing and chemical reaction. Considering that mixing can influence the RCCE state, the key objective is to assess the accuracy and numerical performance of the method in simulations involving both reaction and mixing. The RCCE formulation includes rate equations for constraint potentials, density and temperature, which allows taking account of mixing alongside chemical reaction without splitting. The RCCE is a dimension reduction method for chemical kinetics based on thermodynamics laws. It describes the time evolution of reacting systems using a series of constrained-equilibrium states determined by RCCE constraints. The full chemical composition at each state is obtained by maximizing the entropy subject to the instantaneous values of the constraints. The RCCE is applied to a spatially homogeneous constant pressure partially stirred reactor (PaSR) involving methane combustion in oxygen. Simulations are carried out over a wide range of initial temperatures and equivalence ratios. The chemical kinetics, comprised of 29 species and 133 reaction steps, is represented by 12 RCCE constraints. The RCCE predictions are compared with those obtained by direct integration of the same kinetics, termed detailed kinetics model (DKM). The RCCE shows accurate prediction of combustion in PaSR with different mixing intensities. The method also demonstrates reduced numerical stiffness and overall computational cost compared to DKM.

  5. Analysis of the trend to equilibrium of a chemically reacting system

    International Nuclear Information System (INIS)

    Kremer, Gilberto M; Bianchi, Miriam Pandolfi; Soares, Ana Jacinta

    2007-01-01

    In this present paper, a quaternary gaseous reactive mixture, for which the chemical reaction is close to its final stage and the elastic and reactive frequencies are comparable, is modelled within the Boltzmann equation extended to reacting gases. The main objective is a detailed analysis of the non-equilibrium effects arising in the reactive system A 1 + A 2 ↔ A 3 + A 4 , in a flow regime which is considered not far away from thermal, mechanical and chemical equilibrium. A first-order perturbation solution technique is applied to the macroscopic field equations for the spatially homogeneous gas system, and the trend to equilibrium is studied in detail. Adopting elastic hard-spheres and reactive line-of-centres cross sections and an appropriate choice of the input distribution functions-which allows us to distinguish the two cases where the constituents are either at same or different temperatures-explicit computations of the linearized production terms for mass, momentum and total energy are performed for each gas species. The departures from the equilibrium states of densities, temperatures and diffusion fluxes are characterized by small perturbations of their corresponding equilibrium values. For the hydrogen-chlorine system, the perturbations are plotted as functions of time for both cases where the species are either at the same or different temperatures. Moreover, the trend to equilibrium of the reaction rates is represented for the forward and backward reaction H 2 + Cl ↔ HCl + H

  6. The efficiency of driving chemical reactions by a physical non-equilibrium is kinetically controlled.

    Science.gov (United States)

    Göppel, Tobias; Palyulin, Vladimir V; Gerland, Ulrich

    2016-07-27

    An out-of-equilibrium physical environment can drive chemical reactions into thermodynamically unfavorable regimes. Under prebiotic conditions such a coupling between physical and chemical non-equilibria may have enabled the spontaneous emergence of primitive evolutionary processes. Here, we study the coupling efficiency within a theoretical model that is inspired by recent laboratory experiments, but focuses on generic effects arising whenever reactant and product molecules have different transport coefficients in a flow-through system. In our model, the physical non-equilibrium is represented by a drift-diffusion process, which is a valid coarse-grained description for the interplay between thermophoresis and convection, as well as for many other molecular transport processes. As a simple chemical reaction, we consider a reversible dimerization process, which is coupled to the transport process by different drift velocities for monomers and dimers. Within this minimal model, the coupling efficiency between the non-equilibrium transport process and the chemical reaction can be analyzed in all parameter regimes. The analysis shows that the efficiency depends strongly on the Damköhler number, a parameter that measures the relative timescales associated with the transport and reaction kinetics. Our model and results will be useful for a better understanding of the conditions for which non-equilibrium environments can provide a significant driving force for chemical reactions in a prebiotic setting.

  7. Convergence to equilibrium of renormalised solutions to nonlinear chemical reaction–diffusion systems

    Science.gov (United States)

    Fellner, Klemens; Tang, Bao Quoc

    2018-06-01

    The convergence to equilibrium for renormalised solutions to nonlinear reaction-diffusion systems is studied. The considered reaction-diffusion systems arise from chemical reaction networks with mass action kinetics and satisfy the complex balanced condition. By applying the so-called entropy method, we show that if the system does not have boundary equilibria, i.e. equilibrium states lying on the boundary of R_+^N, then any renormalised solution converges exponentially to the complex balanced equilibrium with a rate, which can be computed explicitly up to a finite-dimensional inequality. This inequality is proven via a contradiction argument and thus not explicitly. An explicit method of proof, however, is provided for a specific application modelling a reversible enzyme reaction by exploiting the specific structure of the conservation laws. Our approach is also useful to study the trend to equilibrium for systems possessing boundary equilibria. More precisely, to show the convergence to equilibrium for systems with boundary equilibria, we establish a sufficient condition in terms of a modified finite-dimensional inequality along trajectories of the system. By assuming this condition, which roughly means that the system produces too much entropy to stay close to a boundary equilibrium for infinite time, the entropy method shows exponential convergence to equilibrium for renormalised solutions to complex balanced systems with boundary equilibria.

  8. Attainment of chemical equilibrium in effusive beam sources of the heterogeneous reaction type

    International Nuclear Information System (INIS)

    Hildenbrand, D.L.

    1979-01-01

    Effusive beam sources derived from gas-solid reactions provide a very important pathway for widening the scope of high temperature thermodynamic studies, but the attainment of chemical equilibrium within these sources is problematical. Some of the underlying kinetic factors associated with the use of these sources are discussed. As one might expect, it is important to maximize the ratio of reactive surface area to exit orifice area. Equilibrium seems to be achieved more readily among the products of gas-solid reactions than among reactant and products, as suggested by the quasi-equilibrium model. Some experiences with the use of heterogeneous reaction sources are described, and two definitive tests for the establishment of equilibrium are outlined

  9. Computing multi-species chemical equilibrium with an algorithm based on the reaction extents

    DEFF Research Database (Denmark)

    Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

    2013-01-01

    -negative constrains. The residual function, representing the distance to the equilibrium, is defined from the chemical potential (or Gibbs energy) of the chemical system. Local minimums are potentially avoided by the prioritization of the aqueous reactions with respect to the heterogeneous reactions. The formation......A mathematical model for the solution of a set of chemical equilibrium equations in a multi-species and multiphase chemical system is described. The computer-aid solution of model is achieved by means of a Newton-Raphson method enhanced with a line-search scheme, which deals with the non...... and release of gas bubbles is taken into account in the model, limiting the concentration of volatile aqueous species to a maximum value, given by the gas solubility constant.The reaction extents are used as state variables for the numerical method. As a result, the accepted solution satisfies the charge...

  10. Chemical composition of stars in Ruprecht 106 .

    Science.gov (United States)

    François, P.

    High resolution spectra of 9 stars belonging to the globular cluster Rup 106 have been used to determine their chemical composition. The results reveal that Ruprecht 106 exhibits abundance anomalies when compared to galactic globular cluster of similar metallicity. The chemical composition of these stars is similar to what is found in Dwarf spheroidal galaxies favoring the hypothesis that Rup 106 has not been formed in our Galaxy.

  11. Remarks on the chemical Fokker-Planck and Langevin equations: Nonphysical currents at equilibrium.

    Science.gov (United States)

    Ceccato, Alessandro; Frezzato, Diego

    2018-02-14

    The chemical Langevin equation and the associated chemical Fokker-Planck equation are well-known continuous approximations of the discrete stochastic evolution of reaction networks. In this work, we show that these approximations suffer from a physical inconsistency, namely, the presence of nonphysical probability currents at the thermal equilibrium even for closed and fully detailed-balanced kinetic schemes. An illustration is given for a model case.

  12. A Simple Method to Calculate the Temperature Dependence of the Gibbs Energy and Chemical Equilibrium Constants

    Science.gov (United States)

    Vargas, Francisco M.

    2014-01-01

    The temperature dependence of the Gibbs energy and important quantities such as Henry's law constants, activity coefficients, and chemical equilibrium constants is usually calculated by using the Gibbs-Helmholtz equation. Although, this is a well-known approach and traditionally covered as part of any physical chemistry course, the required…

  13. Using Think-Aloud Protocols to Investigate Secondary School Chemistry Teachers' Misconceptions about Chemical Equilibrium

    Science.gov (United States)

    Cheung, Derek

    2009-01-01

    Secondary school chemistry teachers' understanding of chemical equilibrium was investigated through interviews using the think-aloud technique. The interviews were conducted with twelve volunteer chemistry teachers in Hong Kong. Their teaching experience ranged from 3 to 18 years. They were asked to predict what would happen to the equilibrium…

  14. A Teaching Sequence for Learning the Concept of Chemical Equilibrium in Secondary School Education

    Science.gov (United States)

    Ghirardi, Marco; Marchetti, Fabio; Pettinari, Claudio; Regis, Alberto; Roletto, Ezio

    2014-01-01

    A novel didactic sequence is proposed for the teaching of chemical equilibrium. This teaching sequence takes into account the historical and epistemological evolution of the concept, the alternative conceptions and learning difficulties highlighted by teaching science and research in education, and the need to focus on both the students'…

  15. Exploring the Impact of Argumentation on Pre-Service Science Teachers' Conceptual Understanding of Chemical Equilibrium

    Science.gov (United States)

    Aydeniz, Mehmet; Dogan, Alev

    2016-01-01

    This study examines the impact of argumentation on pre-service science teachers' (PST) conceptual understanding of chemical equilibrium. The sample consisted of 57 first-year PSTs enrolled in a teacher education program in Turkey. Thirty two of the 57 PSTs who participated in this study were in the experimental group and 25 in the control group.…

  16. The Effect of a Conceptual Change Approach on Understanding of Students' Chemical Equilibrium Concepts

    Science.gov (United States)

    Atasoy, Basri; Akkus, Huseyin; Kadayifci, Hakki

    2009-01-01

    The purpose of this study was to compare the effects of a conceptual change approach over traditional instruction on tenth-grade students' conceptual achievement in understanding chemical equilibrium. The study was conducted in two classes of the same teacher with participation of a total of 44 tenth-grade students. In this study, a…

  17. Control of Chemical Equilibrium by Solvent: A Basis for Teaching Physical Chemistry of Solutions

    Science.gov (United States)

    Prezhdo, Oleg V.; Craig, Colleen F.; Fialkov, Yuriy; Prezhdo, Victor V.

    2007-01-01

    The study demonstrates that the solvent present in a system can highly alter and control the chemical equilibrium of a system. The results show that the dipole moment and polarizibility of a system can be highly altered by using different mixed solvents.

  18. Chemical equilibrium calculations for the high pressure and temperature dissociation of liquid nitrogen

    Energy Technology Data Exchange (ETDEWEB)

    Hamilton, D.C.; Ree, F.H.

    1987-07-01

    Calculations are reported for the equation-of-state properties of shock-compressed liquid nitrogen. The statistical mechanical, chemical equilibrium calculations, which allow for the simultaneous presence of both the diatomic and monatomic forms of nitrogen, show good agreement with recent dynamic experiments.

  19. Chemical equilibrium calculations for the high pressure and temperature dissociation of liquid nitrogen

    International Nuclear Information System (INIS)

    Hamilton, D.C.; Ree, F.H.

    1987-07-01

    Calculations are reported for the equation-of-state properties of shock-compressed liquid nitrogen. The statistical mechanical, chemical equilibrium calculations, which allow for the simultaneous presence of both the diatomic and monatomic forms of nitrogen, show good agreement with recent dynamic experiments

  20. Student Misconceptions in Chemical Equilibrium as Related to Cognitive Level and Achievement.

    Science.gov (United States)

    Wheeler, Alan E.; Kass, Heidi

    Reported is an investigation to determine the nature and extent of student misconceptions in chemical equilibrium and to ascertain the degree to which certain misconceptions are related to chemistry achievement and to performance on specific tasks involving cognitive transformations characteristic of the concrete and formal operational stages of…

  1. Analogies in the Teaching of Chemical Equilibrium: A Synthesis/Analysis of the Literature

    Science.gov (United States)

    Raviolo, Andres; Garritz, Andoni

    2009-01-01

    This paper presents a thorough literature review of the analogies used to teach chemical equilibrium. The main objective is to compile all the analogies that have been found to be of service to the teacher and the student. Additionally, we categorize and analyze analogies in relation to the following aspects: representation of the dynamic nature…

  2. Strategies Reported Used by Instructors to Address Student Alternate Conceptions in Chemical Equilibrium

    Science.gov (United States)

    Piquette, Jeff S.; Heikkinen, Henry W.

    2005-01-01

    This study explores general-chemistry instructors' awareness of and ability to identify and address common student learning obstacles in chemical equilibrium. Reported instructor strategies directed at remediating student alternate conceptions were investigated and compared with successful, literature-based conceptual change methods. Fifty-two…

  3. Argumentation Practices in Classroom: Pre-Service Teachers' Conceptual Understanding of Chemical Equilibrium

    Science.gov (United States)

    Kaya, Ebru

    2013-01-01

    This study examines the impact of argumentation practices on pre-service teachers' understanding of chemical equilibrium. The sample consisted of 100 pre-service teachers in two classes of a public university. One of these classes was assigned as experimental and the other as control group, randomly. In the experimental group, the subject of…

  4. Systematic Approach to Calculate the Concentration of Chemical Species in Multi-Equilibrium Problems

    Science.gov (United States)

    Baeza-Baeza, Juan Jose; Garcia-Alvarez-Coque, Maria Celia

    2011-01-01

    A general systematic approach is proposed for the numerical calculation of multi-equilibrium problems. The approach involves several steps: (i) the establishment of balances involving the chemical species in solution (e.g., mass balances, charge balance, and stoichiometric balance for the reaction products), (ii) the selection of the unknowns (the…

  5. Exploring the Use of Multiple Analogical Models when Teaching and Learning Chemical Equilibrium

    Science.gov (United States)

    Harrison, Allan G.; De Jong, Onno

    2005-01-01

    This study describes the multiple analogical models used to introduce and teach Grade 12 chemical equilibrium. We examine the teacher's reasons for using models, explain each model's development during the lessons, and analyze the understandings students derived from the models. A case study approach was used and the data were drawn from the…

  6. The Effectiveness of Conceptual Change Texts in Remediating High School Students' Alternative Conceptions Concerning Chemical Equilibrium

    Science.gov (United States)

    Ozmen, Haluk

    2007-01-01

    This study investigated the effectiveness of conceptual change texts in remediating high school students' alternative conceptions concerning chemical equilibrium. A quasi-experimental design was used in this study. The subjects for this study consisted of a total 78 tenth-grade students, 38 of them in the experimental group and 40 of them in the…

  7. Determination of the chemical composition, the physicochemical ...

    African Journals Online (AJOL)

    The chemical composition of the seed of Telfairia occidentalis (fluted pumpkin), the physicochemical properties of the seed oil and the amino acids profiles of the seed protein have been determined. In proximate composition, the crude fat content of 58.41% indicates that the plant seed is an oil seed. Its protein content of ...

  8. Ceramic composites by chemical vapor infiltration

    International Nuclear Information System (INIS)

    Stinton, D.P.

    1987-01-01

    Composites consisting of silicon carbide matrices reinforced with continuous ceramic fibers are being developed for high-temperature structural applications. Chemical vapor deposition (CVD) techniques are very effective in fabricating composites with high strengths and exceptional fracture toughness. Mechanical properties of infiltrated composites are controlled by the strength of the interfacial bond between the fibers and matrix. This paper describes two CVD techniques and reviews the models being developed to better understand and control the infiltration process

  9. Investigation on non-equilibrium performance of composite adsorbent for resorption refrigeration

    International Nuclear Information System (INIS)

    Jiang, L.; Wang, L.W.; Zhou, Z.S.; Zhu, F.Q.; Wang, R.Z.

    2016-01-01

    Highlights: • Performance of resorption refrigeration is analyzed based on non-equilibrium reaction process. • The porous matrix improves the heat and mass performance of composite adsorbent. • The actual desorption process has the significant hysteresis phenomenon. • The highest energy efficiency of Manganese and Calcium chloride working pair is 0.272. - Abstract: The aims of this paper is to indicate that the non-equilibrium adsorption testing results is more suitable for prediction of real refrigeration performance than equilibrium data. Therefore, a test unit is constructed to test the non-equilibrium performance of different composite adsorbents. The adsorption and desorption quantity are measured and calculated by smart differential pressure transmitter. The non-equilibrium adsorption performances of working pair of Manganese chloride–ammonia, Calcium chloride–ammonia and Ammonium chloride–ammonia are investigated respectively. Results show that hysteresis phenomena happens obviously in non-equilibrium desorption process, which is related with dual variables rather than single variable. Based on the testing results, resorption refrigeration performance is analyzed, in which Manganese chloride is used as high temperature salt (HTS), and Calcium chloride, Ammonium chloride are selected as low temperature salt (LTS) for comparison. Results show that the highest COP and SCP for resorption refrigeration are about 0.272 and 45.6 W/kg, respectively. Performance of Manganese chloride–Calcium chloride and Manganese chloride–Ammonium chloride working pairs are much lower when compared with theoretical data.

  10. Chemical composition of Achatina fulica

    Directory of Open Access Journals (Sweden)

    Aboua, F.

    1990-01-01

    Full Text Available Proximate composition and mineral content were determined in snail without and with shell and shell atone from Achatina fulica. This snail has high protein (above 40 %, low fat (less than 3 % and is a relatively good source of macrominerals, including calcium, phosphorus, magnesium, potassium and sodium. Achatina fulica is an excellent source of iron but is poor in copper, zinc and manganese. The snail is very rich in calcium but very poor in phosphorus, potassium and magnesium.

  11. Phase rule calculations and the thermodynamics of reactive systems under chemical equilibrium

    Directory of Open Access Journals (Sweden)

    PLATT G. M.

    1999-01-01

    Full Text Available In this paper, we examine the resolution of some phase rule problems within the context of multiple chemical equilibrium reactions, using cubic equations of state and an activity coefficient model. Bubble and dew reactive surfaces, reactive azeotropic loci and reactive critical loci are generated and presented in graphical form. Also isobaric bubble and dew reactive enthalpy loci, which may be useful in the modeling of reactive distillation operations, are depicted. All the formalism here employed is developed within the coordinate transformation of Ung and Doherty, which is appropriate for equilibrium reactive or multireactive systems. The major contribution of this work is the determination of critical loci for reactive or multireactive equilibrium systems. Since it is known that for some class of chemical reactions the kinetics and product distribution exhibit high sensitivity to pressure near criticality, the present study may be useful as a predicting tool in these cases if the chemical equilibrium condition is not too far from the real phenomenon.

  12. Derivation of the chemical-equilibrium rate coefficient using scattering theory

    Science.gov (United States)

    Mickens, R. E.

    1977-01-01

    Scattering theory is applied to derive the equilibrium rate coefficient for a general homogeneous chemical reaction involving ideal gases. The reaction rate is expressed in terms of the product of a number of normalized momentum distribution functions, the product of the number of molecules with a given internal energy state, and the spin-averaged T-matrix elements. An expression for momentum distribution at equilibrium for an arbitrary molecule is presented, and the number of molecules with a given internal-energy state is represented by an expression which includes the partition function.

  13. Evaluating role of interactive visualization tool in improving students' conceptual understanding of chemical equilibrium

    Science.gov (United States)

    Sampath Kumar, Bharath

    The purpose of this study is to examine the role of partnering visualization tool such as simulation towards development of student's concrete conceptual understanding of chemical equilibrium. Students find chemistry concepts abstract, especially at the microscopic level. Chemical equilibrium is one such topic. While research studies have explored effectiveness of low tech instructional strategies such as analogies, jigsaw, cooperative learning, and using modeling blocks, fewer studies have explored the use of visualization tool such as simulations in the context of dynamic chemical equilibrium. Research studies have identified key reasons behind misconceptions such as lack of systematic understanding of foundational chemistry concepts, failure to recognize the system is dynamic, solving numerical problems on chemical equilibrium in an algorithmic fashion, erroneous application Le Chatelier's principle (LCP) etc. Kress et al. (2001) suggested that external representation in the form of visualization is more than a tool for learning, because it enables learners to make meanings or express their ideas which cannot be readily done so through a verbal representation alone. Mixed method study design was used towards data collection. The qualitative portion of the study is aimed towards understanding the change in student's mental model before and after the intervention. A quantitative instrument was developed based on common areas of misconceptions identified by research studies. A pilot study was conducted prior to the actual study to obtain feedback from students on the quantitative instrument and the simulation. Participants for the pilot study were sampled from a single general chemistry class. Following the pilot study, the research study was conducted with a total of 27 students (N=15 in experimental group and N=12 in control group). Prior to participating in the study, students have completed their midterm test on the topic of chemical equilibrium. Qualitative

  14. Geometrical Description of Chemical Equilibrium and Le Cha^telier's Principle: Two-Component Systems

    Science.gov (United States)

    Novak, Igor

    2018-01-01

    Chemical equilibrium is one of the most important concepts in chemistry. The changes in properties of the chemical system at equilibrium induced by variations in pressure, volume, temperature, and concentration are always included in classroom teaching and discussions. This work introduces a novel, geometrical approach to understanding the…

  15. A study of chemical equilibrium of tri-component mixtures of hydrogen isotopes

    International Nuclear Information System (INIS)

    Cristescu, Ioana; Cristescu, I.; Peculea, M.

    1998-01-01

    In this paper we present a model for computing the equilibrium constants for chemical reactions between hydrogen's isotopes as function of temperature. The equilibrium constants were expressed with the aid of Gibbs potential and the partition function of the mixture. We assessed the partition function for hydrogen's isotopes having in view that some nuclei are fermions and other bosons. As results we plotted the values of equilibrium constants as function of temperature. Knowing these values we determined the deuterium distribution on species (for mixture H 2 -HD-D 2 ) as function of total deuterium concentration and the tritium distribution on species (for mixtures D 2 -DT-T 2 and H 2 -HT-T 2 ) as function of total tritium concentration. (authors)

  16. The microstructure and composition of equilibrium phases formed in hypoeutectic Te-In alloy during solidification

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Baoguang [Department of Materials Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083 (China); Hu, Jinwu [Center of Failure Analysis, Central Iron and Steel Research Institute, Beijing 100081 (China); Wang, Chongyun; Yang, Wenhui [Department of Materials Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083 (China); Tian, Wenhuai, E-mail: wenhuaitian@ustb.edu.cn [Department of Materials Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083 (China)

    2017-03-15

    As a key tellurium atoms evaporation source for ultraviolet detection photocathode, the hypoeutectic Te{sub 75}In{sub 25} alloy was prepared by employing a slow solidification speed of about 10{sup −2} K/s. The microstructure and chemical composition of the equilibrium phases formed in the as-prepared alloy were studied in this research work. The experimental results show that the as-prepared Te-In alloy was constituted by primary In{sub 2}Te{sub 5} phase and eutectic In{sub 2}Te{sub 5}/Te phases. The eutectic In{sub 2}Te{sub 5}/Te phases are distributed in the grain boundaries of primary In{sub 2}Te{sub 5} phase. With the slow solidification speed, a pure eutectic Te phase without any excessive indium solute was obtained, where Te content of eutectic Te phase is 100 mass%. Moreover, it can be considered that the stress between the In{sub 2}Te{sub 5} and Te phases plays an important role in reducing the tellurium vapor pressure in Te{sub 75}In{sub 25} alloy. - Highlights: • The microstructure of Te-In alloy as an evaporation source was analyzed. • A pure eutectic Te phase was obtained by using a slow solidification speed method. • The relation between vapor pressure and inner-stress in the alloy was discussed.

  17. Chemical composition of Martian fines

    Science.gov (United States)

    Clark, B. C.; Baird, A. K.; Weldon, R. J.; Tsusaki, D. M.; Schnabel, L.; Candelaria, M. P.

    1982-01-01

    Of the 21 samples acquired for the Viking X-ray fluorescence spectrometer, 17 were analyzed to high precision. Compared to typical terrestrial continental soils and lunar mare fines, the Martian fines are lower in Al, higher in Fe, and much higher in S and Cl concentrations. Protected fines at the two lander sites are almost indistinguishable, but concentration of the element S is somewhat higher at Utopia. Duricrust fragments, successfully acquired only at the Chryse site, invariably contained about 50% higher S than fines. No elements correlate positively with S, except Cl and possibly Mg. A sympathetic variation is found among the triad Si, Al, Ca; positive correlation occurs between Ti and Fe. Sample variabilities are as great within a few meters as between lander locations (4500 km apart), implying the existence of a universal Martian regolith component of constant average composition. The nature of the source materials for the regolith fines must be mafic to ultramafic.

  18. Chemistry and Chemical Equilibrium Dynamics of BMAA and Its Carbamate Adducts.

    Science.gov (United States)

    Diaz-Parga, Pedro; Goto, Joy J; Krishnan, V V

    2018-01-01

    Beta-N-methylamino-L-alanine (BMAA) has been demonstrated to contribute to the onset of the ALS/Parkinsonism-dementia complex (ALS/PDC) and is implicated in the progression of other neurodegenerative diseases. While the role of BMAA in these diseases is still debated, one of the suggested mechanisms involves the activation of excitatory glutamate receptors. In particular, the excitatory effects of BMAA are shown to be dependent on the presence of bicarbonate ions, which in turn forms carbamate adducts in physiological conditions. The formation of carbamate adducts from BMAA and bicarbonate is similar to the formation of carbamate adducts from non-proteinogenic amino acids. Structural, chemical, and biological information related to non-proteinogenic amino acids provide insight into the formation of and possible neurological action of BMAA. This article reviews the carbamate formation of BMAA in the presence of bicarbonate ions, with a particular focus on how the chemical equilibrium of BMAA carbamate adducts may affect the molecular mechanism of its function. Highlights of nuclear magnetic resonance (NMR)-based studies on the equilibrium process between free BMAA and its adducts are presented. The role of divalent metals on the equilibrium process is also explored. The formation and the equilibrium process of carbamate adducts of BMAA may answer questions on their neuroactive potency and provide strong motivation for further investigations into other toxic mechanisms.

  19. Chemical vapour deposition of silicon under reduced pressure in a hot-wall reactor: Equilibrium and kinetics

    International Nuclear Information System (INIS)

    Langlais, F.; Hottier, F.; Cadoret, R.

    1982-01-01

    Silicon chemical vapour deposition (SiH 2 Cl 2 /H 2 system), under reduced pressure conditions, in a hot-wall reactor, is presented. The vapour phase composition is assessed by evaluating two distinct equilibria. The homogeneous equilibrium , which assumes that the vapour phase is not in equilibrium with solid silicon, is thought to give an adequate description of the vapour phase in the case of low pressure, high gas velocities, good temperature homogeneity conditions. A comparison with heterogeneous equilibrium enables us to calculate the supersaturation so evidencing a highly irreversible growth system. The experimental determination of the growth rates reveals two distinct temperature ranges: below 1000 0 C, polycrystalline films are usually obtained with a thermally activated growth rate (+40 kcal mole -1 ) and a reaction order, with respect to the predominant species SiCl 2 , close to one; above 1000 0 C, the films are always monocrystalline and their growth rate exhibits a much lower or even negative activation energy, the reaction order in SiCl 2 remaining about one. (orig.)

  20. Development of a Thermo-chemical Non-equilibrium Solver for Hypervelocity Flows

    Science.gov (United States)

    Balasubramanian, R.; Anandhanarayanan, K.

    2015-04-01

    In the present study, a three dimensional flowsolver is indigenously developed to numerically simulate hypervelocity thermal and chemical non equilibrium reactive air flow past flight vehicles. The two-temperature, five species, seventeen reactions, thermo-chemical non equilibrium, non-ionizing, air-chemistry model of Park is implemented in a compressible viscous code CERANS and solved in the finite volume framework. The energy relaxation is addressed by a conservation equation for the vibrational energy of the gas mixture resulting in the evaluation of its vibrational temperature. The AUSM-PW+ numerical flux function has been used for modeling the convective fluxes and a central differencing approximation is used for modeling the diffusive fluxes. The flowsolver had been validated for specifically chosen test cases with inherent flow complexities of non-ionizing hypervelocity thermochemical nonequilibrium flows and results obtained are in good agreement with results available in open literature.

  1. Theoretical Adiabatic Temperature and Chemical Composition of Sodium Combustion Flame

    International Nuclear Information System (INIS)

    Okano, Yasushi; Yamaguchi, Akira

    2003-01-01

    Sodium fire safety analysis requires fundamental combustion properties, e.g., heat of combustion, flame temperature, and composition. We developed the GENESYS code for a theoretical investigation of sodium combustion flame.Our principle conclusions on sodium combustion under atmospheric air conditions are (a) the maximum theoretical flame temperature is 1950 K, and it is not affected by the presence of moisture; the uppermost limiting factor is the chemical instability of the condensed sodium-oxide products under high temperature; (b) the main combustion product is liquid Na 2 O in dry air condition and liquid Na 2 O with gaseous NaOH in moist air; and (c) the chemical equilibrium prediction of the residual gaseous reactants in the flame is indispensable for sodium combustion modeling

  2. Viscous-shock-layer solutions for turbulent flow of radiating gas mixtures in chemical equilibrium

    Science.gov (United States)

    Anderson, E. C.; Moss, J. N.

    1975-01-01

    The viscous-shock-layer equations for hypersonic laminar and turbulent flows of radiating or nonradiating gas mixtures in chemical equilibrium are presented for two-dimensional and axially-symmetric flow fields. Solutions were obtained using an implicit finite-difference scheme and results are presented for hypersonic flow over spherically-blunted cone configurations at freestream conditions representative of entry into the atmosphere of Venus. These data are compared with solutions obtained using other methods of analysis.

  3. Viscous shock layer solutions for turbulent flow of radiating gas mixtures in chemical equilibrium

    Science.gov (United States)

    Anderson, E. C.; Moss, J. N.

    1975-01-01

    The viscous shock layer equations for hypersonic laminar and turbulent flows of radiating or nonradiating gas mixtures in chemical equilibrium are presented for two-dimensional and axially symmetric flow fields. Solutions are obtained using an implicit finite difference scheme and results are presented for hypersonic flow over spherically blunted cone configurations at free stream conditions representative of entry into the atmosphere of Venus. These data are compared with solutions obtained using other methods of analysis.

  4. Pulse-density modulation control of chemical oscillation far from equilibrium in a droplet open-reactor system.

    Science.gov (United States)

    Sugiura, Haruka; Ito, Manami; Okuaki, Tomoya; Mori, Yoshihito; Kitahata, Hiroyuki; Takinoue, Masahiro

    2016-01-20

    The design, construction and control of artificial self-organized systems modelled on dynamical behaviours of living systems are important issues in biologically inspired engineering. Such systems are usually based on complex reaction dynamics far from equilibrium; therefore, the control of non-equilibrium conditions is required. Here we report a droplet open-reactor system, based on droplet fusion and fission, that achieves dynamical control over chemical fluxes into/out of the reactor for chemical reactions far from equilibrium. We mathematically reveal that the control mechanism is formulated as pulse-density modulation control of the fusion-fission timing. We produce the droplet open-reactor system using microfluidic technologies and then perform external control and autonomous feedback control over autocatalytic chemical oscillation reactions far from equilibrium. We believe that this system will be valuable for the dynamical control over self-organized phenomena far from equilibrium in chemical and biomedical studies.

  5. Mechanism of alkalinity lowering and chemical equilibrium model of high fly ash silica fume cement

    International Nuclear Information System (INIS)

    Hoshino, Seiichi; Honda, Akira; Negishi, Kumi

    2014-01-01

    The mechanism of alkalinity lowering of a High Fly ash Silica fume Cement (HFSC) under liquid/solid ratio conditions where the pH is largely controlled by the soluble alkali components (Region I) has been studied. This mechanism was incorporated in the chemical equilibrium model of HFSC. As a result, it is suggested that the dissolution and precipitation behavior of SO 4 2- partially contributes to alkalinity lowering of HFSC in Region I. A chemical equilibrium model of HFSC incorporating alkali (Na, K) adsorption, which was presumed as another contributing factor of the alkalinity lowering effect, was also developed, and an HFSC immersion experiment was analyzed using the model. The results of the developed model showed good agreement with the experiment results. From the above results, it was concluded that the alkalinity lowering of HFSC in Region I was attributed to both the dissolution and precipitation behavior of SO 4 2- and alkali adsorption, in addition to the absence of Ca(OH) 2 . A chemical equilibrium model of HFSC incorporating alkali and SO 4 2- adsorption was also proposed. (author)

  6. Activity Enhancement Based on the Chemical Equilibrium of Multiple-Subunit Nitrile Hydratase from Bordetella petrii.

    Science.gov (United States)

    Liu, Yi; Liu, Ping; Lin, Lu; Zhao, Yueqin; Zhong, Wenjuan; Wu, Lunjie; Zhou, Zhemin; Sun, Weifeng

    2016-09-01

    The maturation mechanism of nitrile hydratase (NHase) of Pseudomonas putida NRRL-18668 was discovered and named as "self-subunit swapping." Since the NHase of Bordetella petrii DSM 12804 is similar to that of P. putida, the NHase maturation of B. petrii is proposed to be the same as that of P. putida. However, there is no further information on the application of NHase according to these findings. We successfully rapidly purified NHase and its activator through affinity his tag, and found that the cell extracts of NHase possessed multiple types of protein ingredients including α, β, α2β2, and α(P14K)2 who were in a state of chemical equilibrium. Furthermore, the activity was significantly enhanced through adding extra α(P14K)2 to the cell extracts of NHase according to the chemical equilibrium. Our findings are useful for the activity enhancement of multiple-subunit enzyme and for the first time significantly increased the NHase activity according to the chemical equilibrium.

  7. Visualising the equilibrium distribution and mobility of organic contaminants in soil using the chemical partitioning space.

    Science.gov (United States)

    Wong, Fiona; Wania, Frank

    2011-06-01

    Assessing the behaviour of organic chemicals in soil is a complex task as it is governed by the physical chemical properties of the chemicals, the characteristics of the soil as well as the ambient conditions of the environment. The chemical partitioning space, defined by the air-water partition coefficient (K(AW)) and the soil organic carbon-water partition coefficient (K(OC)), was employed to visualize the equilibrium distribution of organic contaminants between the air-filled pores, the pore water and the solid phases of the bulk soil and the relative importance of the three transport processes removing contaminants from soil (evaporation, leaching and particle erosion). The partitioning properties of twenty neutral organic chemicals (i.e. herbicides, pharmaceuticals, polychlorinated biphenyls and volatile chemicals) were estimated using poly-parameter linear free energy relationships and superimposed onto these maps. This allows instantaneous estimation of the equilibrium phase distribution and mobility of neutral organic chemicals in soil. Although there is a link between the major phase and the dominant transport process, such that chemicals found in air-filled pore space are subject to evaporation, those in water-filled pore space undergo leaching and those in the sorbed phase are associated with particle erosion, the partitioning coefficient thresholds for distribution and mobility can often deviate by many orders of magnitude. In particular, even a small fraction of chemical in pore water or pore air allows for evaporation and leaching to dominate over solid phase transport. Multiple maps that represent soils that differ in the amount and type of soil organic matter, water saturation, temperature, depth of surface soil horizon, and mineral matters were evaluated.

  8. Non-Equilibrium Thermodynamic Chemistry and the Composition of the Atmosphere of Mars

    Science.gov (United States)

    Levine, J. S.; Summers, M. E.

    2003-01-01

    A high priority objective of the Mars Exploration Program is to Determine if life exists today (MEPAG Goal I, Objective A). The measurement of gases of biogenic origin may be an approach to detect the presence of microbial life on the surface or subsurface of Mars. Chemical thermodynamic calculations indicate that on both Earth and Mars, certain gases should exist in extremely low concentrations, if at all. Microbial metabolic activity is an important non-equilibrium chemistry process on Earth, and if microbial life exists on Mars, may be an important nonequilibrium chemistry process on Mars. The non-equilibrium chemistry of the atmosphere of Mars is discussed in this paper.

  9. Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts.

    Science.gov (United States)

    Boomsma, Wouter; Tian, Pengfei; Frellsen, Jes; Ferkinghoff-Borg, Jesper; Hamelryck, Thomas; Lindorff-Larsen, Kresten; Vendruscolo, Michele

    2014-09-23

    Methods of protein structure determination based on NMR chemical shifts are becoming increasingly common. The most widely used approaches adopt the molecular fragment replacement strategy, in which structural fragments are repeatedly reassembled into different complete conformations in molecular simulations. Although these approaches are effective in generating individual structures consistent with the chemical shift data, they do not enable the sampling of the conformational space of proteins with correct statistical weights. Here, we present a method of molecular fragment replacement that makes it possible to perform equilibrium simulations of proteins, and hence to determine their free energy landscapes. This strategy is based on the encoding of the chemical shift information in a probabilistic model in Markov chain Monte Carlo simulations. First, we demonstrate that with this approach it is possible to fold proteins to their native states starting from extended structures. Second, we show that the method satisfies the detailed balance condition and hence it can be used to carry out an equilibrium sampling from the Boltzmann distribution corresponding to the force field used in the simulations. Third, by comparing the results of simulations carried out with and without chemical shift restraints we describe quantitatively the effects that these restraints have on the free energy landscapes of proteins. Taken together, these results demonstrate that the molecular fragment replacement strategy can be used in combination with chemical shift information to characterize not only the native structures of proteins but also their conformational fluctuations.

  10. Chemical composition and strength of dolomite geopolymer composites

    Science.gov (United States)

    Aizat, E. A.; Al Bakri, A. M. M.; Liew, Y. M.; Heah, C. Y.

    2017-09-01

    The chemical composition of dolomite and the compressive strength of dolomite geopolymer composites were studied. The both composites prepared with mechanical mixer manufactured by with rotor speed of 350 rpm and curing in the oven for 24 hours at 80˚C. XRF analysis showThe dolomite raw materials contain fewer amounts of Si and Al but high Ca in its composition. Dolomite geopolymer composites with 20M of NaOH shows greater and optimum compressive strength compared to dolomite geopolymer with other NaOH molarity. This indicated better interaction of dolomite raw material and alkaline activator need high molarity of NaOH in order to increase the reactivity of dolomite.

  11. CHEMICAL COMPOSITION AND ANTIOXIDANT ACTIVITY OF APIS ...

    African Journals Online (AJOL)

    CHEMICAL COMPOSITION AND ANTIOXIDANT ACTIVITY OF APIS. MELLIFERA BEE POLLEN FROM NORTHWEST ALGERIA. A. Rebiai* and T.Lanez. University of El Oued, VTRS Laboratory, P.O. Box 789, 39000, El Oued, Algeria. Received: 08 November 2012 / Accepted: 23 December 2012 / Published online: 31 ...

  12. Chemical composition, physicochemical and functional properties of ...

    African Journals Online (AJOL)

    The results of chemical composition, physicochemical and functional properties for both lupin samples indicated that lupins can be used as a raw material for various food products manufacturing and provide consistency in food processing, analogous to other food legumes. Therefore, the research findings can be used by ...

  13. Chemical composition, true metabolisable energy content and ...

    African Journals Online (AJOL)

    The physical characteristics (thousand seed and hectolitre mass), chemical composition (dry matter, ash, crude protein (CP), ether extract, acid detergent fibre, neutral detergent fibre and mineral content), energy values (nitrogen corrected true metabolisable energy content (TMEn for roosters)) as well as the lysine and ...

  14. Chemical composition, antioxidant effects and antimicrobial ...

    African Journals Online (AJOL)

    Thymus vulgaris, Cinnamomum zeylanicum and Ocimum gratissimum are spices widely used as aroma enhancers and food preservatives. This work assessed the chemical composition, antioxidant and antimicrobial effect of their essential oils on some food pathogenic bacteria, namely, Staphylococcus aureus, Citrobacter ...

  15. Chemical composition, true metabolisable energy content and ...

    African Journals Online (AJOL)

    aneldavh

    116. Chemical composition, true metabolisable energy content and amino acid availability of grain legumes for poultry. T.S. Brand. 1, 2,3#. , D.A. Brandt. 1, 2,4 and C.W. ... alternatives (Wiseman, 1987; Brand et al., 1995). ..... The Ca, P and trace element concentrations for lupins, faba beans and peas recorded in the present.

  16. Chemical composition of wildland fire emissions

    Science.gov (United States)

    Shawn P. Urbanski; Wei Min Hao; Stephen Baker

    2009-01-01

    Wildland fires are major sources of trace gases and aerosol, and these emissions are believed to significantly influence the chemical composition of the atmosphere and the earth's climate system. The wide variety of pollutants released by wildland fire include greenhouse gases, photochemically reactive compounds, and fine and coarse particulate matter. Through...

  17. Chemical equilibrium model for high- Tc and heavy fermion superconductors: the density of states

    International Nuclear Information System (INIS)

    Kallio, A.; Hissa, J.; Hayrynen, T.; Braysy, V.; Sakkinen, T.

    1998-01-01

    The chemical equilibrium model is based on the idea of correlated electron pairs, which in singlet state can exist as quasimolecules in the superfluid and normal states of a superconductor. These preformed pairs are bosons which can undergo a Bose-Einstein condensation in analogy with the superfluidity of 4 He+ 3 He-mixture. The bosons (B ++ ) and the fermions (h + ) are in chemical equilibrium with respect to the reaction B ++ ↔ 2h + , at any temperature. The mean densities of bosons and fermions (quasiholes) n B (T) and n h (T) are determined from the thermodynamics of the equilibrium reaction in terms of a single function f(T). By thermodynamics the function f(T) is connected to equilibrium constant φ(T) by 1-f(T) = [1 + φ(T)] -1/2 . Using a simple power law, known to be valid near T = 0, for the chemical constant φ(T) α/t 2γ , t = T/T*, the mean density of quasiholes is given in closed form. This enables one to calculate the corresponding density of states (DOS) D(E) N s /N(0), by solving an integral equation. The NIS- tunneling conductivity near T = 0, given by D(E) compares well with the most recent experiments: D(E) ∼ E γ , for small E and a finite maximum of right size, corresponding to 'finite quasiparticle lifetime'. The corresponding SIS-tunneling conductivity is obtained from a simple convolution and is also in agreement with recent break junction experiments of Hancotte et al. The position of the maximum can be used to obtain the scaling temperature T*, which comes close to the one measured by Hall coefficient in the normal state. A simple explanation for the spingap effect in NMR is given. (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)

  18. Equilibrium chemical vapor deposition growth of Bernal-stacked bilayer graphene.

    Science.gov (United States)

    Zhao, Pei; Kim, Sungjin; Chen, Xiao; Einarsson, Erik; Wang, Miao; Song, Yenan; Wang, Hongtao; Chiashi, Shohei; Xiang, Rong; Maruyama, Shigeo

    2014-11-25

    Using ethanol as the carbon source, self-limiting growth of AB-stacked bilayer graphene (BLG) has been achieved on Cu via an equilibrium chemical vapor deposition (CVD) process. We found that during this alcohol catalytic CVD (ACCVD) a source-gas pressure range exists to break the self-limitation of monolayer graphene on Cu, and at a certain equilibrium state it prefers to form uniform BLG with a high surface coverage of ∼94% and AB-stacking ratio of nearly 100%. More importantly, once the BLG is completed, this growth shows a self-limiting manner, and an extended ethanol flow time does not result in additional layers. We investigate the mechanism of this equilibrium BLG growth using isotopically labeled (13)C-ethanol and selective surface aryl functionalization, and results reveal that during the equilibrium ACCVD process a continuous substitution of graphene flakes occurs to the as-formed graphene and the BLG growth follows a layer-by-layer epitaxy mechanism. These phenomena are significantly in contrast to those observed for previously reported BLG growth using methane as precursor.

  19. Molecular finite-size effects in stochastic models of equilibrium chemical systems.

    Science.gov (United States)

    Cianci, Claudia; Smith, Stephen; Grima, Ramon

    2016-02-28

    The reaction-diffusion master equation (RDME) is a standard modelling approach for understanding stochastic and spatial chemical kinetics. An inherent assumption is that molecules are point-like. Here, we introduce the excluded volume reaction-diffusion master equation (vRDME) which takes into account volume exclusion effects on stochastic kinetics due to a finite molecular radius. We obtain an exact closed form solution of the RDME and of the vRDME for a general chemical system in equilibrium conditions. The difference between the two solutions increases with the ratio of molecular diameter to the compartment length scale. We show that an increase in the fraction of excluded space can (i) lead to deviations from the classical inverse square root law for the noise-strength, (ii) flip the skewness of the probability distribution from right to left-skewed, (iii) shift the equilibrium of bimolecular reactions so that more product molecules are formed, and (iv) strongly modulate the Fano factors and coefficients of variation. These volume exclusion effects are found to be particularly pronounced for chemical species not involved in chemical conservation laws. Finally, we show that statistics obtained using the vRDME are in good agreement with those obtained from Brownian dynamics with excluded volume interactions.

  20. Efficient modeling of reactive transport phenomena by a multispecies random walk coupled to chemical equilibrium

    International Nuclear Information System (INIS)

    Pfingsten, W.

    1996-01-01

    Safety assessments for radioactive waste repositories require a detailed knowledge of physical, chemical, hydrological, and geological processes for long time spans. In the past, individual models for hydraulics, transport, or geochemical processes were developed more or less separately to great sophistication for the individual processes. Such processes are especially important in the near field of a waste repository. Attempts have been made to couple at least two individual processes to get a more adequate description of geochemical systems. These models are called coupled codes; they couple predominantly a multicomponent transport model with a chemical reaction model. Here reactive transport is modeled by the sequentially coupled code MCOTAC that couples one-dimensional advective, dispersive, and diffusive transport with chemical equilibrium complexation and precipitation/dissolution reactions in a porous medium. Transport, described by a random walk of multispecies particles, and chemical equilibrium calculations are solved separately, coupled only by an exchange term. The modular-structured code was applied to incongruent dissolution of hydrated silicate gels, to movement of multiple solid front systems, and to an artificial, numerically difficult heterogeneous redox problem. These applications show promising features with respect to applicability to relevant problems and possibilities of extensions

  1. Understanding Chemical Equilibrium Using Entropy Analysis: The Relationship between [delta]S[subscript tot](sys[superscript o]) and the Equilibrium Constant

    Science.gov (United States)

    Bindel, Thomas H.

    2010-01-01

    Entropy analyses as a function of the extent of reaction are presented for a number of physicochemical processes, including vaporization of a liquid, dimerization of nitrogen dioxide, and the autoionization of water. Graphs of the total entropy change versus the extent of reaction give a visual representation of chemical equilibrium and the second…

  2. Cross-coupling effects in chemically non-equilibrium viscous compressible flows

    International Nuclear Information System (INIS)

    Kustova, E.V.; Giordano, D.

    2011-01-01

    Graphical abstract: Self-cosistent kinetic-theory description of chemical-reaction rates and mean normal stress in one-temperature viscous compressible gas flows. Reaearch highlights: → In chemically non-equilibrium viscous compressible flows, the rate of each reaction depends on the velocity divergence and rates of all other reactions. → Cross effects between the rates of chemical reactions and normal mean stress can be found in the symmetric form and expressed in terms of the reaction affinities. → In the case of small affinities, the entropy production is unconditionally non-negative; in the case of finite affinities, the entropy production related to the scalar forces has no definite sign. - Abstract: A closed self-consistent description of a one-temperature non-equilibrium reacting flow is presented on the basis of the kinetic theory methods. A general case including internal degrees of freedom, dissociation-recombination and exchange reactions, and arbitrary values of affinities of chemical reactions is considered. Chemical-reaction rates and mean normal stress in viscous compressible flows are studied and a symmetric cross coupling between these terms is found. It is shown that the rate of each chemical reaction and the mean normal stress depend on velocity divergence and affinities of all chemical reactions; the law of mass action is violated in viscous flows. The results obtained in the frame of linear irreversible thermodynamics can be deduced from the proposed model for the particular case of small affinities. The reciprocal Onsager-Casimir relations are verified, the symmetry of kinetic coefficients is demonstrated, and the entropy production in a viscous flow is studied.

  3. Chemical equilibrium of hydrogen and aqueous solutions of 1:1 bicarbonate and formate salts with a common cation.

    NARCIS (Netherlands)

    Engel, D.C.; Engel, D.C.; Versteeg, Geert; van Swaaij, Willibrordus Petrus Maria

    1997-01-01

    This was accomplished for the sodium (M = Na), potassium (M = K) and ammonium (M = NH4) systems by measuring the equilibrium composition. This reaction was allowed to proceed from both sides of the equilibrium in a suspension of Pd/C and Pd/γ-Al2O3 catalyst particles, and was carried out at 20, 40

  4. Recurrence Relations for the Equilibrium Means of Distributions Arising in Chemical Reactions

    Directory of Open Access Journals (Sweden)

    E.K. Elsheikh

    1997-12-01

    Full Text Available In this paper we derive recurrence relations that describe how the equilibrium mean of the number molecules of a reactant varies with each of the parameters defining the initial state for four basic reversible chemical reactions. In essence, the relations provide a rationale for updating the equilibrium mean following the addition (or removal of a molecule of one of the types involved in the reaction, there being a relation for each type. With a new parameterization introduced for each reaction, the relations provide a convenient means of evaluating the means, variances and other important moments without any need to work out the underlying distributions. As an application, the relations are used to numerically assess-approximate expressions for the means and variances.

  5. Understanding Chemical Equilibrium: The Role of Gas Phases and Mixing Contributions in the Minimum of Free Energy Plots

    Science.gov (United States)

    Tomba, J. Pablo

    2017-01-01

    The use of free energy plots to understand the concept of thermodynamic equilibrium has been shown to be of great pedagogical value in materials science. Although chemical equilibrium is also amenable to this kind of analysis, it is not part of the agenda of materials science textbooks. Something similar is found in chemistry branches, where free…

  6. Remarkable nanoconfinement effects on chemical equilibrium manifested in nucleotide dimerization and H-D exchange reactions.

    Science.gov (United States)

    Polak, Micha; Rubinovich, Leonid

    2011-10-06

    Nanoconfinement entropic effects on chemical equilibrium involving a small number of molecules, which we term NCECE, are revealed by two widely diverse types of reactions. Employing statistical-mechanical principles, we show how the NCECE effect stabilizes nucleotide dimerization observed within self-assembled molecular cages. Furthermore, the effect provides the basis for dimerization even under an aqueous environment inside the nanocage. Likewise, the NCECE effect is pertinent to a longstanding issue in astrochemistry, namely the extra deuteration commonly observed for molecules reacting on interstellar dust grain surfaces. The origin of the NCECE effect is elucidated by means of the probability distributions of the reaction extent and related variations in the reactant-product mixing entropy. Theoretical modelling beyond our previous preliminary work highlights the role of the nanospace size in addition to that of the nanosystem size, namely the limited amount of molecules in the reaction mixture. Furthermore, the NCECE effect can depend also on the reaction mechanism, and on deviations from stoichiometry. The NCECE effect, leading to enhanced, greatly variable equilibrium "constants", constitutes a unique physical-chemical phenomenon, distinguished from the usual thermodynamical properties of macroscopically large systems. Being significant particularly for weakly exothermic reactions, the effects should stabilize products in other closed nanoscale structures, and thus can have notable implications for the growing nanotechnological utilization of chemical syntheses conducted within confined nanoreactors.

  7. An interactive computer code for calculation of gas-phase chemical equilibrium (EQLBRM)

    Science.gov (United States)

    Pratt, B. S.; Pratt, D. T.

    1984-01-01

    A user friendly, menu driven, interactive computer program known as EQLBRM which calculates the adiabatic equilibrium temperature and product composition resulting from the combustion of hydrocarbon fuels with air, at specified constant pressure and enthalpy is discussed. The program is developed primarily as an instructional tool to be run on small computers to allow the user to economically and efficiency explore the effects of varying fuel type, air/fuel ratio, inlet air and/or fuel temperature, and operating pressure on the performance of continuous combustion devices such as gas turbine combustors, Stirling engine burners, and power generation furnaces.

  8. Mathematical modeling of the radiation-chemical behavior of neptunium in HNO3. Equilibrium states

    International Nuclear Information System (INIS)

    Vladimirova, M.V.

    1995-01-01

    A mathematical model of the radiation-chemical behavior of neptunium is presented for a wide range of α-and γ-irradiation doses. Equations determining the equilibrium concentrations of NP(IV), Np(V), and Np(VI) are derived for various concentrations of HNO 3 and dose rates of the ionizing irradiation. The rate constants of the reactions NP(IV) + OH, Np(IV) + NO 3 , Np(V) + NO 2 , Np(V) + H, Np(IV), and Np(V) + Np(V) are obtained by the mathematical modeling

  9. An unstructured shock-fitting solver for hypersonic plasma flows in chemical non-equilibrium

    Science.gov (United States)

    Pepe, R.; Bonfiglioli, A.; D'Angola, A.; Colonna, G.; Paciorri, R.

    2015-11-01

    A CFD solver, using Residual Distribution Schemes on unstructured grids, has been extended to deal with inviscid chemical non-equilibrium flows. The conservative equations have been coupled with a kinetic model for argon plasma which includes the argon metastable state as independent species, taking into account electron-atom and atom-atom processes. Results in the case of an hypersonic flow around an infinite cylinder, obtained by using both shock-capturing and shock-fitting approaches, show higher accuracy of the shock-fitting approach.

  10. Chemical composition of Pechora Sea crude oil

    Directory of Open Access Journals (Sweden)

    Derkach S. R.

    2017-03-01

    Full Text Available The physicochemical properties of the Pechora Sea shelf oil and its chemical composition have been studied using the methods of refractometry, titrimetry, viscometry, rheometry and standard methods for the analysis of oil and petroleum products. The fractionation of oil is held at atmospheric pressure, some fractions boiling at the temperature below and above 211 °C have been received. Chemical structural-group composition of oil and its components has been investigated using a Fourier infrared (IR spectroscopy method. The density of oil has been obtained, it is equal to 24.2 API. The chemical composition analysis shows that water content in the investigated oil sample is about 0.03 % (by weight. The oil sample contains hydrocarbons (including alkanes, naphthenes, arenes and asphaltenes with resins; their content is equal to 89 and 10 % (by weight respectively. Alkane content is about 66 %, including alkanes of normal structure – about 37 %. The solidification temperature of oil sample is equal to –43 °C. This low temperature testifies obliquely low content of solid alkanes (paraffin. Bearing in mind the content of asphaltenes with resins we can refer the investigated oil sample to resinous oils. On the other hand spectral coefficient values (aromaticity quotient and aliphaticity quotient show that oil sample belongs to naphthenic oils. According to the data of Fourier IR spectroscopy contents of naphthenes and arenes are 5.9 and 17.8 % respectively. Thus, the obtained data of chemical structural-group composition of crude oil and its fractions indicate that this oil belongs to the heavy resinous naphthenic oils. The rheological parameters obtained at the shear deformation conditions characterize the crude oil as a visco-plastic medium.

  11. Chemical Composition, antioxidant activity, functional properties and ...

    African Journals Online (AJOL)

    Chemical Composition, antioxidant activity, functional properties and inhibitory action of unripe plantain ( M. Paradisiacae ) flour. ... of dry matter (48.00 ± 3.96%) and starch (31.10 ± 0.44%) but was low in phenol (1.42 ± 0.03%), protein (3.15 ± 0.042%), ash (5.50 ± 0.42%) and total soluble sugar (0.64 ± 0.001%) (p < 0.05).

  12. Chemical microsensors based on polymer fiber composites

    Science.gov (United States)

    Kessick, Royal F.; Levit, Natalia; Tepper, Gary C.

    2005-05-01

    There is an urgent need for new chemical sensors for defense and security applications. In particular, sensors are required that can provide higher sensitivity and faster response in the field than existing baseline technologies. We have been developing a new solid-state chemical sensor technology based on microscale polymer composite fiber arrays. The fibers consist of an insulating polymer doped with conducting particles and are electrospun directly onto the surface of an interdigitated microelectrode. The concentration of the conducting particles within the fiber is controlled and is near the percolation threshold. Thus, the electrical resistance of the polymer fiber composite is very sensitive to volumetric changes produced in the polymer by vapor absorption. Preliminary results are presented on the fabrication and testing of the new microsensor. The objective is to take advantage of the very high surface to volume ratio, low thermal mass and linear geometry of the composite fibers to produce sensors exhibiting an extremely high vapor sensitivity and rapid response. The simplicity and low cost of a resistance-based chemical microsensor makes this sensing approach an attractive alternative to devices requiring RF electronics or time-of-flight analysis. Potential applications of this technology include battlespace awareness, homeland security, environmental surveillance, medical diagnostics and food process monitoring.

  13. Two-temperature chemically non-equilibrium modelling of transferred arcs

    International Nuclear Information System (INIS)

    Baeva, M; Kozakov, R; Gorchakov, S; Uhrlandt, D

    2012-01-01

    A two-temperature chemically non-equilibrium model describing in a self-consistent manner the heat transfer, the plasma chemistry, the electric and magnetic field in a high-current free-burning arc in argon has been developed. The model is aimed at unifying the description of a thermionic tungsten cathode, a flat copper anode, and the arc plasma including the electrode sheath regions. The heat transfer in the electrodes is coupled to the plasma heat transfer considering the energy fluxes onto the electrode boundaries with the plasma. The results of the non-equilibrium model for an arc current of 200 A and an argon flow rate of 12 slpm are presented along with results obtained from a model based on the assumption of local thermodynamic equilibrium (LTE) and from optical emission spectroscopy. The plasma shows a near-LTE behaviour along the arc axis and in a region surrounding the axis which becomes wider towards the anode. In the near-electrode regions, a large deviation from LTE is observed. The results are in good agreement with experimental findings from optical emission spectroscopy. (paper)

  14. Chemical potential of quasi-equilibrium magnon gas driven by pure spin current.

    Science.gov (United States)

    Demidov, V E; Urazhdin, S; Divinskiy, B; Bessonov, V D; Rinkevich, A B; Ustinov, V V; Demokritov, S O

    2017-11-17

    Pure spin currents provide the possibility to control the magnetization state of conducting and insulating magnetic materials. They allow one to increase or reduce the density of magnons, and achieve coherent dynamic states of magnetization reminiscent of the Bose-Einstein condensation. However, until now there was no direct evidence that the state of the magnon gas subjected to spin current can be treated thermodynamically. Here, we show experimentally that the spin current generated by the spin-Hall effect drives the magnon gas into a quasi-equilibrium state that can be described by the Bose-Einstein statistics. The magnon population function is characterized either by an increased effective chemical potential or by a reduced effective temperature, depending on the spin current polarization. In the former case, the chemical potential can closely approach, at large driving currents, the lowest-energy magnon state, indicating the possibility of spin current-driven Bose-Einstein condensation.

  15. EVALUATION OF BIOMASS AND COAL CO-GASIFICATION OF BRAZILIAN FEEDSTOCK USING A CHEMICAL EQUILIBRIUM MODEL

    Directory of Open Access Journals (Sweden)

    R. Rodrigues

    Full Text Available Abstract Coal and biomass are energy sources with great potential for use in Brazil. Coal-biomass co-gasification enables the combination of the positive characteristics of each fuel, besides leading to a cleaner use of coal. The present study evaluates the potential of co-gasification of binary coal-biomass blends using sources widely available in Brazil. This analysis employs computational simulations using a reliable thermodynamic equilibrium model. Favorable operational conditions at high temperatures are determined in order to obtain gaseous products suitable for energy cogeneration and chemical synthesis. This study shows that blends with biomass ratios of 5% and equivalence ratios ≤ 0.3 lead to high cold gas efficiencies. Suitable gaseous products for chemical synthesis were identified at biomass ratios ≤ 35% and moisture contents ≥ 40%. Formation of undesirable nitrogen and sulfur compounds was also analyzed.

  16. Out-of-equilibrium catalysis of chemical reactions by electronic tunnel currents.

    Science.gov (United States)

    Dzhioev, Alan A; Kosov, Daniel S; von Oppen, Felix

    2013-04-07

    We present an escape rate theory for current-induced chemical reactions. We use Keldysh nonequilibrium Green's functions to derive a Langevin equation for the reaction coordinate. Due to the out of equilibrium electronic degrees of freedom, the friction, noise, and effective temperature in the Langevin equation depend locally on the reaction coordinate. As an example, we consider the dissociation of diatomic molecules induced by the electronic current from a scanning tunnelling microscope tip. In the resonant tunnelling regime, the molecular dissociation involves two processes which are intricately interconnected: a modification of the potential energy barrier and heating of the molecule. The decrease of the molecular barrier (i.e., the current induced catalytic reduction of the barrier) accompanied by the appearance of the effective, reaction-coordinate-dependent temperature is an alternative mechanism for current-induced chemical reactions, which is distinctly different from the usual paradigm of pumping vibrational degrees of freedom.

  17. Chemical and sulphur isotope compositions of pyrite in the ...

    Indian Academy of Sciences (India)

    sulphide mineralization and their chemical evo- lution in relative .... properties and chemical compositions. Electron ..... from the sulphide lode provide clues to the chang- ing fluid ..... Raymond O L 1996 Pyrite composition and ore geneis in.

  18. Time-dependent two-temperature chemically non-equilibrium modelling of high-power Ar-N2 pulse-modulated inductively coupled plasmas at atmospheric pressure

    International Nuclear Information System (INIS)

    Tanaka, Yasunori

    2006-01-01

    A time-dependent, two-dimensional, two-temperature and chemical non-equilibrium model was developed for high-power Ar-N 2 pulse-modulated inductively coupled plasmas (PMICPs) at atmospheric pressure. The high-power PMICP is a new technique for sustaining high-power induction plasmas. It can control the plasma temperature and radical densities in the time domain. The PMICP promotes non-equilibrium effects by a sudden application of electric field, even in the high-power density plasmas. The developed model accounts separately for the time-dependent energy conservation equations of electrons and heavy particles. This model also considers reaction heat effects and energy transfer between electrons and heavy particles as well as enthalpy flow resulting from diffusion caused by the particle density gradient. Chemical non-equilibrium effects are also taken into account by solving time-dependent mass conservation equations for each particle, considering diffusion, convection and net production terms resulting from 30 chemical reactions. Transport and thermodynamic properties of Ar-N 2 plasmas are calculated self-consistently using the first order approximation of the Chapman-Enskog method at each position and iteration using the local particle composition, heavy particle temperature and electron temperature. This model is useful to discuss time evolution in temperature, gas flow fields and distribution of chemical species

  19. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yen, E-mail: yen.liu@nasa.gov; Vinokur, Marcel [NASA Ames Research Center, Moffett Field, California 94035 (United States); Panesi, Marco; Sahai, Amal [University of Illinois, Urbana-Champaign, Illinois 61801 (United States)

    2015-04-07

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model’s accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  20. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

    Science.gov (United States)

    Liu, Yen; Panesi, Marco; Sahai, Amal; Vinokur, Marcel

    2015-04-01

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model's accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  1. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures.

    Science.gov (United States)

    Liu, Yen; Panesi, Marco; Sahai, Amal; Vinokur, Marcel

    2015-04-07

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model's accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  2. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

    International Nuclear Information System (INIS)

    Liu, Yen; Vinokur, Marcel; Panesi, Marco; Sahai, Amal

    2015-01-01

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model’s accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  3. A study on the criticality search of transuranium recycling BWR core by adjusting supplied fuel composition in equilibrium state

    International Nuclear Information System (INIS)

    Seino, Takeshi; Sekimoto, Hiroshi

    1997-01-01

    There have been some difficulties in carrying out an extensive evaluation of the equilibrium state of Light Water Reactor (LWR) recycling operations keeping their fixed criticality condition using conventional design codes, because of the complexity of their calculational model for practical fuel and core design and because of a large amount of calculation time. This study presents an efficient approach to secure the criticality in an equilibrium cycle by adjusting a supplied fuel composition. The criticality search is performed by the use of fuel importance obtained from the equilibrium adjoint to a continuously fuel supplied core burnup equation. Using this method, some numerical analyses were carried out in order to evaluate the mixed oxide (MOX) fuel composition of equilibrium Boiling Water Reactor (BWR) cores satisfying the criticality requirement. The results showed the comprehensive and quantitative characteristics on the equilibrium cores confining transuranium for different MOX fuel loading fractions and irradiating conditions. (author)

  4. Operating mechanisms of electrolytes in magnesium ion batteries: chemical equilibrium, magnesium deposition, and electrolyte oxidation.

    Science.gov (United States)

    Kim, Dong Young; Lim, Younhee; Roy, Basab; Ryu, Young-Gyoon; Lee, Seok-Soo

    2014-12-21

    Since the early nineties there have been a number of reports on the experimental development of Mg electrolytes based on organo/amide-magnesium chlorides and their transmetalations. However, there are no theoretical papers describing the underlying operating mechanisms of Mg electrolytes, and there is no clear understanding of these mechanisms. We have therefore attempted to clarify the operating mechanisms of Mg electrolytes by studying the characteristics of Mg complexes, solvation, chemical equilibrium, Mg-deposition processes, electrolyte-oxidation processes, and oxidative degradation mechanism of RMgCl-based electrolytes, using ab initio calculations. The formation and solvation energies of Mg complexes highly depend on the characteristics of R groups. Thus, changes in R groups of RMgCl lead to changes in the equilibrium position and the electrochemical reduction and oxidation pathways and energies. We first provide a methodological scheme for calculating Mg reduction potential values in non-aqueous electrolytes and electrochemical windows. We also describe a strategy for designing Mg electrolytes to maximize the electrochemical windows and oxidative stabilities. These results will be useful not only for designing improved Mg electrolytes, but also for developing new electrolytes in the future.

  5. Chemical composition of distillers grains, a review.

    Science.gov (United States)

    Liu, KeShun

    2011-03-09

    In recent years, increasing demand for ethanol as a fuel additive and decreasing dependency on fossil fuels have resulted in a dramatic increase in the amount of grains used for ethanol production. Dry-grind is the major process, resulting in distillers dried grains with solubles (DDGS) as a major coproduct. Like fuel ethanol, DDGS has quickly become a global commodity. However, high compositional variation has been the main problem hindering its use as a feed ingredient. This review provides updated information on the chemical composition of distillers grains in terms of nutrient levels, changes during dry-grind processing, and causes for large variation. The occurrence in grain feedstock and the fate of mycotoxins during processing are also covered. During processing, starch is converted to glucose and then to ethanol and carbon dioxide. Most other components are relatively unchanged but concentrated in DDGS about 3-fold over the original feedstock. Mycotoxins, if present in the original feedstock, are also concentrated. Higher fold of increases in S, Na, and Ca are mostly due to exogenous addition during processing, whereas unusual changes in inorganic phosphorus (P) and phytate P indicate phytate hydrolysis by yeast phytase. Fermentation causes major changes, but other processing steps are also responsible. The causes for varying DDGS composition are multiple, including differences in feedstock species and composition, process methods and parameters, the amount of condensed solubles added to distiller wet grains, the effect of fermentation yeast, and analytical methodology. Most of them can be attributed to the complexity of the dry-grind process itself. It is hoped that information provided in this review will improve the understanding of the dry-grind process and aid in the development of strategies to control the compositional variation in DDGS.

  6. Pulse-density modulation control of chemical oscillation far from equilibrium in a droplet open-reactor system

    OpenAIRE

    Sugiura, Haruka; Ito, Manami; Okuaki, Tomoya; Mori, Yoshihito; Kitahata, Hiroyuki; Takinoue, Masahiro

    2016-01-01

    The design, construction and control of artificial self-organized systems modelled on dynamical behaviours of living systems are important issues in biologically inspired engineering. Such systems are usually based on complex reaction dynamics far from equilibrium; therefore, the control of non-equilibrium conditions is required. Here we report a droplet open-reactor system, based on droplet fusion and fission, that achieves dynamical control over chemical fluxes into/out of the reactor for c...

  7. Development of 19F-NMR chemical shift detection of DNA B-Z equilibrium using 19F-NMR.

    Science.gov (United States)

    Nakamura, S; Yang, H; Hirata, C; Kersaudy, F; Fujimoto, K

    2017-06-28

    Various DNA conformational changes are in correlation with biological events. In particular, DNA B-Z equilibrium showed a high correlation with translation and transcription. In this study, we developed a DNA probe containing 5-trifluoromethylcytidine or 5-trifluoromethylthymidine to detect DNA B-Z equilibrium using 19 F-NMR. Its probe enabled the quantitative detection of B-, Z-, and ss-DNA based on 19 F-NMR chemical shift change.

  8. The Lack of Chemical Equilibrium does not Preclude the Use of the Classical Nucleation Theory in Circumstellar Outflows

    Science.gov (United States)

    Paquette, John A.; Nuth, Joseph A., III

    2011-01-01

    Classical nucleation theory has been used in models of dust nucleation in circumstellar outflows around oxygen-rich asymptotic giant branch stars. One objection to the application of classical nucleation theory (CNT) to astrophysical systems of this sort is that an equilibrium distribution of clusters (assumed by CNT) is unlikely to exist in such conditions due to a low collision rate of condensable species. A model of silicate grain nucleation and growth was modified to evaluate the effect of a nucleation flux orders of magnitUde below the equilibrium value. The results show that a lack of chemical equilibrium has only a small effect on the ultimate grain distribution.

  9. Equilibrium sampling of environmental pollutants in fish: Comparison with lipid- normalized concentrations and homogenization effects on chemical activity

    DEFF Research Database (Denmark)

    Jahnke, Annika; Mayer, Philipp; Adolfsson-Erici, Margaretha

    2011-01-01

    of the equilibrium sampling technique, while at the same time confirming that the fugacity capacity of these lipid-rich tissues for PCBs was dominated by the lipid fraction. Equilibrium sampling was also applied to homogenates of the same fish tissues. The PCB concentrations in the PDMS were 1.2 to 2.0 times higher...... in the homogenates (statistically significant in 18 of 21 cases, phomogenization increased the chemical activity of the PCBs and decreased the fugacity capacity of the tissue. This observation has implications for equilibrium sampling and partition coefficients determined using tissue...... homogenates....

  10. Cometary Coma Chemical Composition (C4) Mission

    Science.gov (United States)

    Carle, Glenn C.; Clark, Benton C.; Knocke, Philip C.; OHara, Bonnie J.; Adams, Larry; Niemann, Hasso B.; Alexander, Merle; Veverka, Joseph; Goldstein, Raymond; Huebner, Walter; hide

    1994-01-01

    Cometary exploration remains of great importance to virtually all of space science. Because comets are presumed to be remnants of the early solar nebula, they are expected to provide fundamental knowledge as to the origin and development of the solar system as well as to be key to understanding of the source of volatiles and even life itself in the inner solar system. Clearly the time for a detailed study of the composition of these apparent messages from the past has come. A comet rendezvous mission, the Cometary Coma Chemical Composition (C4) Mission, is now being studied as a candidate for the new Discovery program. This mission is a highly-focussed and usefully-limited subset of the Cometary Rendezvous Asteroid Flyby (CRAF) Mission. The C4 mission will concentrate on measurements that will produce an understanding of the composition and physical makeup of a cometary nucleus. The core science goals of the C4 mission are 1) to determine the chemical, elemental, and isotopic composition of a cometary nucleus and 2) to characterize the chemical and isotopic nature of its atmosphere. A related goal is to obtain temporal information about the development of the cometary coma as a function of time and orbital position. The four short-period comets -- Tempel 1, Tempel 2, Churyumov-Gerasimenko, and Wirtanen -which all appear to have acceptable dust production rates, were identified as candidate targets. Mission opportunities have been identified beginning as early as 1998. Tempel I with a launch in 1999, however, remains the baseline comet for studies of and planning the C4 mission. The C4 mission incorporates two science instruments and two engineering instruments in the payload to obtain the desired measurements. The science instruments include an advanced version of the Cometary Ice and Dust Experiment (CIDEX), a mini-CIDEX with a sample collection system, an X-ray Fluorescence Spectrometer and a Pyrolysis-Gas Chromatograph, and a simplified version of the Neutral

  11. Chemical Equilibrium Modeling of Hanford Waste Tank Processing: Applications of Fundamental Science

    International Nuclear Information System (INIS)

    Felmy, Andrew R.; Wang, Zheming; Dixon, David A.; Hess, Nancy J.

    2004-01-01

    The development of computational models based upon fundamental science is one means of quantitatively transferring the results of scientific investigations to practical application by engineers in laboratory and field situations. This manuscript describes one example of such efforts, specifically the development and application of chemical equilibrium models to different waste management issues at the U.S. Department of Energy (DOE) Hanford Site. The development of the chemical models is described with an emphasis on the fundamental science investigations that have been undertaken in model development followed by examples of different waste management applications. The waste management issues include the leaching of waste slurries to selective remove non-hazardous components and the separation of Sr90 and transuranics from the waste supernatants. The fundamental science contributions include: molecular simulations of the energetics of different molecular clusters to assist in determining the species present in solution, advanced synchrotron research to determine the chemical form of precipitates, and laser based spectroscopic studies of solutions and solids.

  12. Actinide solubility in deep groundwaters - estimates for upper limits based on chemical equilibrium calculations

    International Nuclear Information System (INIS)

    Schweingruber, M.

    1983-12-01

    A chemical equilibrium model is used to estimate maximum upper concentration limits for some actinides (Th, U, Np, Pu, Am) in groundwaters. Eh/pH diagrams for solubility isopleths, dominant dissolved species and limiting solids are constructed for fixed parameter sets including temperature, thermodynamic database, ionic strength and total concentrations of most important inorganic ligands (carbonate, fluoride, phosphate, sulphate, chloride). In order to assess conservative conditions, a reference water is defined with high ligand content and ionic strength, but without competing cations. In addition, actinide oxides and hydroxides are the only solid phases considered. Recommendations for 'safe' upper actinide solubility limits for deep groundwaters are derived from such diagrams, based on the predicted Eh/pH domain. The model results are validated as far as the scarce experimental data permit. (Auth.)

  13. Measurement and Modelling of Phase Equilibrium of Oil - Water - Polar Chemicals

    DEFF Research Database (Denmark)

    Frost, Michael Grynnerup

    in the temperature range of 303-323 K at atmospheric pressure. In the second part of this work, the CPA EoS has been used for modeling hydrocarbon systemcontaining polar chemicals, such as water and gas hydrate inhibitor MEG or methanol. All the experimental data measured in this work have been investigated using...... with the measurement of newexperimental data, but through the development of new experimental equipment for the study ofmulti-phase equilibrium. In addition to measurement of well-defined systems, LLE have beenmeasured for North Sea oils with MEG and water. The work can be split up into two parts: Experimental: VLE...... systems presented, confirming the quality of theequipment. The equipment is used for measurement of VLE for several systems of interest; methane+ water, methane + methanol, methane + methanol + water and methane + MEG. Details dealing with the design, assembling and testing of new experimental equipment...

  14. An improved flux-split algorithm applied to hypersonic flows in chemical equilibrium

    Science.gov (United States)

    Palmer, Grant

    1988-01-01

    An explicit, finite-difference, shock-capturing numerical algorithm is presented and applied to hypersonic flows assumed to be in thermochemical equilibrium. Real-gas chemistry is either loosely coupled to the gasdynamics by way of a Gibbs free energy minimization package or fully coupled using species mass conservation equations with finite-rate chemical reactions. A scheme is developed that maintains stability in the explicit, finite-rate formulation while allowing relatively high time steps. The codes use flux vector splitting to difference the inviscid fluxes and employ real-gas corrections to viscosity and thermal conductivity. Numerical results are compared against existing ballistic range and flight data. Flows about complex geometries are also computed.

  15. Vapor pressures and vapor compositions in equilibrium with hypostoichiometric uranium-plutonium dioxide at high temperatures

    International Nuclear Information System (INIS)

    Green, D.W.; Fink, J.K.; Leibowitz, L.

    1982-01-01

    Vapor pressures and vapor compositions in equilibrium with a hypostoichiometric uranium-plutonium dioxide condensed phase (U/sub 1-y/Pu/sub y/)O/sub 2-x/, as functions of T, x, and y, have been calculated for 0.0 less than or equal to x less than or equal to 0.1, 0.0 less than or equal to y less than or equal to 0.3, and for the temperature range 2500 less than or equal to T less than or equal to 6000 K. The range of compositions and temperatures was limited to the region of interest to reactor safety analysis. Thermodynamic functions for the condensed phase and for each of the gaseous species were combined with an oxygen potential model to obtain partial pressures of O, O 2 , Pu, PuO, PuO 2 , U, UO, UO 2 , and UO 3 as functions of T, x, and y

  16. Equilibrium unfolding of A. niger RNase: pH dependence of chemical and thermal denaturation.

    Science.gov (United States)

    Kumar, Gundampati Ravi; Sharma, Anurag; Kumari, Moni; Jagannadham, Medicherla V; Debnath, Mira

    2011-08-01

    Equilibrium unfolding of A. niger RNase with chemical denaturants, for example GuHCl and urea, and thermal unfolding have been studied as a function of pH using fluorescence, far-UV, near-UV, and absorbance spectroscopy. Because of their ability to affect electrostatic interactions, pH and chemical denaturants have a marked effect on the stability, structure, and function of many globular proteins. ANS binding studies have been conducted to enable understanding of the folding mechanism of the protein in the presence of the denaturants. Spectroscopic studies by absorbance, fluorescence, and circular dichroism and use of K2D software revealed that the enzyme has α + β type secondary structure with approximately 29% α-helix, 24% β-sheet, and 47% random coil. Under neutral conditions the enzyme is stable in urea whereas GuHCl-induced equilibrium unfolding was cooperative. A. niger RNase has little ANS binding even under neutral conditions. Multiple intermediates were populated during the pH-induced unfolding of A. niger RNase. Urea and temperature-induced unfolding of A. niger RNase into the molten globule-like state is non-cooperative, in contrast to the cooperativity seen with the native protein, suggesting the presence of two parts/domains, in the molecular structure of A. niger RNase, with different stability that unfolds in steps. Interestingly, the GuHCl-induced unfolding of the A state (molten globule state) of A. niger RNase is unique, because a low concentration of denaturant not only induces structural change but also facilitates transition from one molten globule like state (A(MG1)) into another (I(MG2)).

  17. The Chemical Composition of Grape Fibre

    Directory of Open Access Journals (Sweden)

    Jolana Karovičová

    2015-05-01

    Full Text Available Dietary fibres from cereals are much more used than dietary fibres from fruits; however, dietary fibres from fruits have better quality. In recent years, for economic and environmental reasons, there has been a growing pressure to recover and exploit food wastes. Grape fibre is used to fortify baked goods, because the fibre can lower blood sugar, cut cholesterol and may even prevent colon cancer. Grape pomace is a functional ingredient in bakery goods to increase total phenolic content and dietary fibre in nourishment. The aim of this study was to determine the chemical composition of commercial fibres, obtained from different Grape sources concerning their chemical properties such as moisture, ash, fat, protein, total dietary fibre. The chemical composition of Grape fibre is known to vary depending on the Grape cultivar, growth climates, and processing conditions. The obliged characteristics of the fibre product are: total dietary fibre content above 50%, moisture lower than 9%, low content of lipids, a low energy value and neutral flavour and taste. Grape pomace represents a rich source of various high-value products such as ethanol, tartrates and malates, citric acid, Grape seed oil, hydrocolloids and dietary fibre. Used commercial Grape fibres have as a main characteristic, the high content of total dietary fibre. Amount of total dietary fibre depends on the variety of Grapes. Total dietary fibre content (TDF in our samples of Grape fibre varied from 56.8% to 83.6%. There were also determined low contents of moisture (below 9%. In the samples of Grape fibre were determined higher amount of protein (8.6 - 10.8%, mineral (1.3 - 3.8% and fat (2.8 - 8.6%. This fact opens the possibility of using both initial by-products as ingredients in the food industry, due to the effects associated with the high total dietary fibre content.

  18. Thermodynamic Simulation of Equilibrium Composition of Reaction Products at Dehydration of a Technological Channel in a Uranium-Graphite Reactor

    Science.gov (United States)

    Pavliuk, A. O.; Zagumennov, V. S.; Kotlyarevskiy, S. G.; Bespala, E. V.

    2018-01-01

    The problems of accumulation of nuclear fuel spills in the graphite stack in the course of operation of uranium-graphite nuclear reactors are considered. The results of thermodynamic analysis of the processes in the graphite stack at dehydration of a technological channel, fuel element shell unsealing and migration of fission products, and activation of stable nuclides in structural elements of the reactor and actinides inside the graphite moderator are given. The main chemical reactions and compounds that are produced in these modes in the reactor channel during its operation and that may be hazardous after its shutdown and decommissioning are presented. Thermodynamic simulation of the equilibrium composition is performed using the specialized code TERRA. The results of thermodynamic simulation of the equilibrium composition in different cases of technological channel dehydration in the course of the reactor operation show that, if the temperature inside the active core of the nuclear reactor increases to the melting temperature of the fuel element, oxides and carbides of nuclear fuel are produced. The mathematical model of the nonstationary heat transfer in a graphite stack of a uranium-graphite reactor in the case of the technological channel dehydration is presented. The results of calculated temperature evolution at the center of the fuel element, the replaceable graphite element, the air gap, and in the surface layer of the block graphite are given. The numerical results show that, in the case of dehydration of the technological channel in the uranium-graphite reactor with metallic uranium, the main reaction product is uranium dioxide UO2 in the condensed phase. Low probability of production of pyrophoric uranium compounds (UH3) in the graphite stack is proven, which allows one to disassemble the graphite stack without the risk of spontaneous graphite ignition in the course of decommissioning of the uranium-graphite nuclear reactor.

  19. Use of the nonsteady monotonic heating method for complex determination of thermophysical properties of chemically reacting mixture in the case of non-equilibrium proceeding of the chemical reaction

    International Nuclear Information System (INIS)

    Serebryanyj, G.Z.

    1984-01-01

    Theoretical analysis is made for the monotonic heating method as applied for complex determination of thermophysical properties of chemically reacting gases. The possibility is shown of simultaneous determination of frozen and equilibrium heat capacity, frozen and equilibrium heat conduction provided non-equilibrium occuring of the reaction in the wide range of temperatures and pressures. The monotonic heating method can be used for complex determination of thermophysical properties of chemically reacting systems in case of non-equilibrium proceeding of the chemical reaction

  20. The effect of chemically adjusting cement compositions on leachabilities of waste ions

    International Nuclear Information System (INIS)

    Barnes, M.W.; Scheetz, B.E.; Roy, D.M.

    1986-01-01

    The chemical composition of both portland and aluminate cements was adjusted by adding amorphous silica. In the case of portland cement, the object was to react with excess portlandite and obtain an overall composition compatible with C-S-H gel or C-S-H gel + silica at low temperatures, and to obtain the tobermorite composition in order to be in equilibrium with this phase at temperatures above normal ambient. In the case of aluminate cement, the object was to be in equilibrium with more silica-rich phases. These silica-adjusted cements were used to make composites with nuclear waste forms. Leach tests showed that the silica-adjusted composites were chemically more stable than those made with as-received cement. Leach rates were lower in the case of the adjusted cements for Rb, Cs, Ca, Sr, Ba, La, Ce, Nd, Gd, Al, and Si. Only Na in the case of both portland and aluminate cements, and Mg and U in the case of aluminate cements, had greater leach rates in adjusted cements. Adjusting the composition of cements with silica is concluded to be beneficial when making composites to encapsulate nuclear waste forms

  1. Chemical potential pinning due to equilibrium electron transfer at metal/C60-doped polymer interfaces

    Science.gov (United States)

    Heller, C. M.; Campbell, I. H.; Smith, D. L.; Barashkov, N. N.; Ferraris, J. P.

    1997-04-01

    We report electroabsorption measurements of the built-in electrostatic potential in metal/C60-doped polymer/metal structures to investigate chemical potential pinning due to equilibrium electron transfer from a metal contact to the electron acceptor energy level of C60 molecules in the polymer film. The built-in potentials of a series of structures employing thin films of both undoped and C60-doped poly[2-methoxy, 5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were measured. For undoped MEH-PPV, which has an energy gap of about 2.4 eV, the maximum built-in potential is about 2.1 eV, whereas for C60-doped MEH-PPV the maximum built-in potential decreases to 1.5 eV. Electron transfer to the C60 molecules close to the metal interface pins the chemical potential of the metal contact near the electron acceptor energy level of C60 and decreases the built-in potential of the structure. From the systematic dependence of the built-in potential on the metal work function we find that the electron acceptor energy level of C60 in MEH-PPV is about 1.7 eV above the hole polaron energy level of MEH-PPV.

  2. Phase Equilibrium of TiO2 Nanocrystals in Flame-Assisted Chemical Vapor Deposition.

    Science.gov (United States)

    Liu, Changran; Camacho, Joaquin; Wang, Hai

    2018-01-19

    Nano-scale titanium oxide (TiO 2 ) is a material useful for a wide range of applications. In a previous study, we showed that TiO 2 nanoparticles of both rutile and anatase crystal phases could be synthesized over the size range of 5 to 20 nm in flame-assisted chemical vapor deposition. Rutile was unexpectedly dominant in oxygen-lean synthesis conditions, whereas anatase is the preferred phase in oxygen-rich gases. The observation is in contrast to the 14 nm rutile-anatase crossover size derived from the existing crystal-phase equilibrium model. In the present work, we made additional measurements over a wider range of synthesis conditions; the results confirm the earlier observations. We propose an improved model for the surface energy that considers the role of oxygen desorption at high temperatures. The model successfully explains the observations made in the current and previous work. The current results provide a useful path to designing flame-assisted chemical vapor deposition of TiO 2 nanocrystals with controllable crystal phases. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. A study on the criticality search of transuranium recycling BWR core by adjusting supplied fuel composition in equilibrium state

    International Nuclear Information System (INIS)

    Seino, Takeshi; Sekimoto, Hiroshi

    1998-01-01

    There have been some difficulties in carrying out an extensive evaluation of the equilibrium state of Light Water Reactor (LWR) recycling operations keeping their fixed criticality condition using conventional design codes because of the complexity of their calculation model for practical fuel and core design and because of a large amount of calculation time. This study presents an efficient approach to secure the criticality in an equilibrium cycle by adjusting a supplied fuel composition. The criticality search is performed by the use of fuel importance obtained from the equation adjoint to a continuously fuel supplied core burnup equation. Using this method, some numerical analyses were carried out in order to evaluate the mixed oxide (MOX) fuel composition of equilibrium Boiling Water Reactor (BWR) cores satisfying the criticality requirement. The results showed the comprehensive and quantitative characteristics on the equilibrium cores confining transuraniums for different MOX fuel loading fractions and irradiating conditions

  4. A new particle-like method for high-speed flows with chemical non-equilibrium

    Directory of Open Access Journals (Sweden)

    Fábio Rodrigues Guzzo

    2010-04-01

    Full Text Available The present work is concerned with the numerical simulation of hypersonic blunt body flows with chemical non-equilibrium. New theoretical and numerical formulations for coupling the chemical reaction to the fluid dynamics are presented and validated. The fluid dynamics is defined for a stationary unstructured mesh and the chemical reaction process is defined for “finite quantities” moving through the stationary mesh. The fluid dynamics is modeled by the Euler equations and the chemical reaction rates by the Arrhenius law. Ideal gases are considered. The thermodynamical data are based on JANNAF tables and Burcat’s database. The algorithm proposed by Liou, known as AUSM+, is implemented in a cell-centered based finite volume method and in an unstructured mesh context. Multidimensional limited MUSCL interpolation method is used to perform property reconstructions and to achieve second-order accuracy in space. The minmod limiter is used. The second order accuracy, five stage, Runge-Kutta time-stepping scheme is employed to perform the time march for the fluid dynamics. The numerical code VODE, which is part of the CHEMKIN-II package, is adopted to perform the time integration for the chemical reaction equations. The freestream reacting fluid is composed of H2 and air at the stoichiometric ratio. The emphasis of the present paper is on the description of the new methodology for handling the coupling of chemical and fluid mechanic processes, and its validation by comparison with the standard time-splitting procedure. The configurations considered are the hypersonic flow over a wedge, in which the oblique detonation wave is induced by an oblique shock wave, and the hypersonic flow over a blunt body. Differences between the solutions obtained with each formulation are presented and discussed, including the effects of grid refinement in each case. The primary objective of such comparisons is the validation of the proposed methodology. Moreover, for

  5. Chemical reaction rates and non-equilibrium pressure of reacting gas mixtures in the state-to-state approach

    International Nuclear Information System (INIS)

    Kustova, Elena V.; Kremer, Gilberto M.

    2014-01-01

    Highlights: • State-to-state approach for coupled vibrational relaxation and chemical reactions. • Self-consistent model for rates of non-equilibrium reactions and energy transitions. • In viscous flows mass action law is violated. • Cross coupling between reaction rates and non-equilibrium pressure in viscous flow. • Results allow implementing the state-to-state approach for viscous flow simulations. - Abstract: Viscous gas flows with vibrational relaxation and chemical reactions in the state-to-state approach are analyzed. A modified Chapman–Enskog method is used for the determination of chemical reaction and vibrational transition rates and non-equilibrium pressure. Constitutive equations depend on the thermodynamic forces: velocity divergence and chemical reaction/transition affinity. As an application, N 2 flow with vibrational relaxation across a shock wave is investigated. Two distinct processes occur behind the shock: for small values of the distance the affinity is large and vibrational relaxation is in its initial stage; for large distances the affinity is small and the chemical reaction is in its final stage. The affinity contributes more to the transition rate than the velocity divergence and the effect of these two contributions are more important for small distances from the shock front. For the non-equilibrium pressure, the term associated with the bulk viscosity increases by a small amount the hydrostatic pressure

  6. Chemical reaction rates and non-equilibrium pressure of reacting gas mixtures in the state-to-state approach

    Energy Technology Data Exchange (ETDEWEB)

    Kustova, Elena V., E-mail: e.kustova@spbu.ru [Department of Mathematics and Mechanics, Saint Petersburg State University, 198504 Universitetskiy pr. 28, Saint Petersburg (Russian Federation); Kremer, Gilberto M., E-mail: kremer@fisica.ufpr.br [Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-980 Curitiba (Brazil)

    2014-12-05

    Highlights: • State-to-state approach for coupled vibrational relaxation and chemical reactions. • Self-consistent model for rates of non-equilibrium reactions and energy transitions. • In viscous flows mass action law is violated. • Cross coupling between reaction rates and non-equilibrium pressure in viscous flow. • Results allow implementing the state-to-state approach for viscous flow simulations. - Abstract: Viscous gas flows with vibrational relaxation and chemical reactions in the state-to-state approach are analyzed. A modified Chapman–Enskog method is used for the determination of chemical reaction and vibrational transition rates and non-equilibrium pressure. Constitutive equations depend on the thermodynamic forces: velocity divergence and chemical reaction/transition affinity. As an application, N{sub 2} flow with vibrational relaxation across a shock wave is investigated. Two distinct processes occur behind the shock: for small values of the distance the affinity is large and vibrational relaxation is in its initial stage; for large distances the affinity is small and the chemical reaction is in its final stage. The affinity contributes more to the transition rate than the velocity divergence and the effect of these two contributions are more important for small distances from the shock front. For the non-equilibrium pressure, the term associated with the bulk viscosity increases by a small amount the hydrostatic pressure.

  7. Atomistic-level non-equilibrium model for chemically reactive systems based on steepest-entropy-ascent quantum thermodynamics

    International Nuclear Information System (INIS)

    Li, Guanchen; Al-Abbasi, Omar; Von Spakovsky, Michael R

    2014-01-01

    This paper outlines an atomistic-level framework for modeling the non-equilibrium behavior of chemically reactive systems. The framework called steepest- entropy-ascent quantum thermodynamics (SEA-QT) is based on the paradigm of intrinsic quantum thermodynamic (IQT), which is a theory that unifies quantum mechanics and thermodynamics into a single discipline with wide applications to the study of non-equilibrium phenomena at the atomistic level. SEA-QT is a novel approach for describing the state of chemically reactive systems as well as the kinetic and dynamic features of the reaction process without any assumptions of near-equilibrium states or weak-interactions with a reservoir or bath. Entropy generation is the basis of the dissipation which takes place internal to the system and is, thus, the driving force of the chemical reaction(s). The SEA-QT non-equilibrium model is able to provide detailed information during the reaction process, providing a picture of the changes occurring in key thermodynamic properties (e.g., the instantaneous species concentrations, entropy and entropy generation, reaction coordinate, chemical affinities, reaction rate, etc). As an illustration, the SEA-QT framework is applied to an atomistic-level chemically reactive system governed by the reaction mechanism F + H 2 ↔ FH + H

  8. Observation of non-chemical equilibrium effect on Ar-CO2-H2 thermal plasma model by changing pressure

    International Nuclear Information System (INIS)

    Al-Mamun, Sharif Abdullah; Tanaka, Yasunori; Uesugi, Yoshihiko

    2009-01-01

    The authors developed a two-dimensional one-temperature chemical non-equilibrium (1T-NCE) model of Ar-CO 2 -H 2 inductively coupled thermal plasmas (ICTP) to investigate the effect of pressure variation. The basic concept of one-temperature model is the assumption and treatment of the same energy conservation equation for electrons and heavy particles. The energy conservation equations consider reaction heat effects and energy transfer among the species produced as well as enthalpy flow resulting from diffusion. Assuming twenty two (22) different particles in this model and by solving mass conservation equations for each particle, considering diffusion, convection and net production terms resulting from hundred and ninety eight (198) chemical reactions, chemical non-equilibrium effects were taken into account. Transport and thermodynamic properties of Ar-CO 2 -H 2 thermal plasmas were self-consistently calculated using the first-order approximation of the Chapman-Enskog method. Finally results obtained at atmospheric pressure (760 Torr) and at reduced pressure (500, 300 Torr) were compared with results from one-temperature chemical equilibrium (1T-CE) model. And of course, this comparison supported discussion of chemical non-equilibrium effects in the inductively coupled thermal plasmas (ICTP).

  9. Adsorption Equilibrium and Kinetics of the Removal of Ammoniacal Nitrogen by Zeolite X/Activated Carbon Composite Synthesized from Elutrilithe

    Directory of Open Access Journals (Sweden)

    Yong Zhang

    2017-01-01

    Full Text Available Zeolite X/activated carbon composite material (X/AC was prepared from elutrilithe, by a process consisting of carbonization, activation, and subsequent hydrothermal transformation of aluminosilicate in alkaline solution, which was used for the removal of ammoniacal nitrogen from aqueous solutions. Adsorption kinetics, equilibrium, and thermodynamic were studied and fitted by various models. The adsorption kinetics is best depicted by pseudosecond-order model, and the adsorption isotherm fits the Freundlich and Redlich-Peterson model. This explains the ammoniacal nitrogen adsorption onto X/AC which was chemical adsorption in nature. Thermodynamic properties such as ΔG, ΔH, and ΔS were determined for the ammoniacal nitrogen adsorption, and the positive enthalpy confirmed that the adsorption process was endothermic. It can be inferred that ammoniacal nitrogen removal by X/AC composite is attributed to the ion exchange ability of zeolite X. Further, as a novel sorbent, this material has the potential application in removing ammoniacal nitrogen coexisting with other organic compounds from industrial wastewater.

  10. Identification and analysis of student conceptions used to solve chemical equilibrium problems

    Science.gov (United States)

    Voska, Kirk William

    This study identified and quantified chemistry conceptions students use when solving chemical equilibrium problems requiring the application of Le Chatelier's principle, and explored the feasibility of designing a paper and pencil test for this purpose. It also demonstrated the utility of conditional probabilities to assess test quality. A 10-item pencil-and-paper, two-tier diagnostic instrument, the Test to Identify Student Conceptualizations (TISC) was developed and administered to 95 second-semester university general chemistry students after they received regular course instruction concerning equilibrium in homogeneous aqueous, heterogeneous aqueous, and homogeneous gaseous systems. The content validity of TISC was established through a review of TISC by a panel of experts; construct validity was established through semi-structured interviews and conditional probabilities. Nine students were then selected from a stratified random sample for interviews to validate TISC. The probability that TISC correctly identified an answer given by a student in an interview was p = .64, while the probability that TISC correctly identified a reason given by a student in an interview was p=.49. Each TISC item contained two parts. In the first part the student selected the correct answer to a problem from a set of four choices. In the second part students wrote reasons for their answer to the first part. TISC questions were designed to identify students' conceptions concerning the application of Le Chatelier's principle, the constancy of the equilibrium constant, K, and the effect of a catalyst. Eleven prevalent incorrect conceptions were identified. This study found students consistently selected correct answers more frequently (53% of the time) than they provided correct reasons (33% of the time). The association between student answers and respective reasons on each TISC item was quantified using conditional probabilities calculated from logistic regression coefficients. The

  11. A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions

    International Nuclear Information System (INIS)

    Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C.; Brooks, Scott C; Pace, Molly; Kim, Young Jin; Jardine, Philip M.; Watson, David B.

    2007-01-01

    This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M. partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M. species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M-NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions

  12. A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions.

    Science.gov (United States)

    Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly N; Kim, Young-Jin; Jardine, Philip M; Watson, David B

    2007-06-16

    This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing N(E) equilibrium reactions and a set of reactive transport equations of M-N(E) kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

  13. Innovating in the teaching of Chemical Equilibrium: Taking effective advantage of Information and Communication Technologies

    Science.gov (United States)

    Fonseca, Susana Cristina Morais da

    Chemical Equilibrium (CE) is a good example of the specific nature of chemistry. The understanding of this theme requires the conceptualization of macroscopic events, as well as explanations of sub microscopic nature, application of symbolic language and mathematics. CE is commonly identified as a topic suitable for the pedagogical use of Information and Communication Technologies (ICT). However, the growth in the roll of digital resources for the teaching of CE, that took place in the last decades, was not accompanied by a decrease in the signalling of students' difficulties and misconceptions in the subject. This fact, points out the relevance of clarifying the circumstances under which digital resources turn out to be useful in the teaching of CE and develop educative modules that take into account the findings and recommendations from the literature. This project aims to bring a contribution to take advantage form ICT potential in the teaching of CE. The objectives underlying the main purpose of the project were defined according to literature review, which crosses three fundamental dimensions (scientific, pedagogical and technological). The project also benefited from the previous experience of the group and the collaboration with an European project (CROSSNET). The level of abstraction necessary for the understanding of the scientific model is pointed out as the major source of difficulties in the learning of CE, while also referred as a privileged target for the intervention of ICT. In this context, we introduce the expression "facilitating abstraction" to summarize the idea of supporting students' abstract thinking process during the learning of formal concepts. This idea has gained importance throughout the project leading to the development of a pedagogical approach to facilitate abstraction in the learning of CE. Although based on the use of ICT, the main purpose wasn't to introduce new digital resources in the saturated field of CE. Instead, the

  14. Defluoridation using biomimetically synthesized nano zirconium chitosan composite: Kinetic and equilibrium studies

    Energy Technology Data Exchange (ETDEWEB)

    Prasad, Kumar Suranjit, E-mail: suranjit@gmail.com [Department of Environmental Biotechnology, Ashok and Rita Patel Institute of Integrated Study and Research in Biotechnology and Allied Sciences (ARIBAS), New Vallabh Vidyanagar, Anand, 388121 Gujarat (India); Amin, Yesha, E-mail: yesha_2879@yahoo.co.in [Department of Environmental Biotechnology, Ashok and Rita Patel Institute of Integrated Study and Research in Biotechnology and Allied Sciences (ARIBAS), New Vallabh Vidyanagar, Anand, 388121 Gujarat (India); Selvaraj, Kaliaperumal, E-mail: k.selvaraj@ncl.res.in [Nano and Computational Materials Lab, Catalysis Division, National Chemical Laboratory, Council of Scientific and Industrial Research, Pune 411008 (India)

    2014-07-15

    Highlights: • Colloidal Zr nanoparticles, synthesized using Aloe vera extract were entrapped in chitosan beads. • Zr loaded beads were employed for removal of F{sup −} ion and showed excellent removal efficiency. • Zr and chitosan are cost effective materials hence can be a good adsorbent for removal of fluoride. - Abstract: The present study reports a novel approach for synthesis of Zr nanoparticles using aqueous extract of Aloe vera. Resulting nanoparticles were embedded into chitosan biopolymer and termed as CNZr composite. The composite was subjected to detailed adsorption studies for removal of fluoride from aqueous solution. The synthesized Zr nanoparticles showed UV–vis absorption peak at 420 nm. TEM result showed the formation of polydispersed, nanoparticles ranging from 18 nm to 42 nm. SAED and XRD analysis suggested an fcc (face centered cubic) Zr crystallites. EDAX analysis suggested that Zr was an integral component of synthesized nanoparticles. FT-IR study indicated that functional group like -NH, -C=O, -C=N and -C=C were involved in particle formation. The adsorption of fluoride on to CNZr composite worked well at pH 7.0, where ∼99% of fluoride was found to be adsorbed on adsorbent. Langmuir isotherm model best fitted the equilibrium data since it presented higher R{sup 2} value than Freundlich model. In comparison to pseudo-first order kinetic model, the pseudo-second order model could explain adsorption kinetic behavior of F{sup −} onto CNZr composite satisfactorily with a good correlation coefficient. The present study revealed that CNZr composite may work as an effective tool for removal of fluoride from contaminated water.

  15. Defluoridation using biomimetically synthesized nano zirconium chitosan composite: Kinetic and equilibrium studies

    International Nuclear Information System (INIS)

    Prasad, Kumar Suranjit; Amin, Yesha; Selvaraj, Kaliaperumal

    2014-01-01

    Highlights: • Colloidal Zr nanoparticles, synthesized using Aloe vera extract were entrapped in chitosan beads. • Zr loaded beads were employed for removal of F − ion and showed excellent removal efficiency. • Zr and chitosan are cost effective materials hence can be a good adsorbent for removal of fluoride. - Abstract: The present study reports a novel approach for synthesis of Zr nanoparticles using aqueous extract of Aloe vera. Resulting nanoparticles were embedded into chitosan biopolymer and termed as CNZr composite. The composite was subjected to detailed adsorption studies for removal of fluoride from aqueous solution. The synthesized Zr nanoparticles showed UV–vis absorption peak at 420 nm. TEM result showed the formation of polydispersed, nanoparticles ranging from 18 nm to 42 nm. SAED and XRD analysis suggested an fcc (face centered cubic) Zr crystallites. EDAX analysis suggested that Zr was an integral component of synthesized nanoparticles. FT-IR study indicated that functional group like -NH, -C=O, -C=N and -C=C were involved in particle formation. The adsorption of fluoride on to CNZr composite worked well at pH 7.0, where ∼99% of fluoride was found to be adsorbed on adsorbent. Langmuir isotherm model best fitted the equilibrium data since it presented higher R 2 value than Freundlich model. In comparison to pseudo-first order kinetic model, the pseudo-second order model could explain adsorption kinetic behavior of F − onto CNZr composite satisfactorily with a good correlation coefficient. The present study revealed that CNZr composite may work as an effective tool for removal of fluoride from contaminated water

  16. Computer program to solve two-dimensional shock-wave interference problems with an equilibrium chemically reacting air model

    Science.gov (United States)

    Glass, Christopher E.

    1990-08-01

    The computer program EASI, an acronym for Equilibrium Air Shock Interference, was developed to calculate the inviscid flowfield, the maximum surface pressure, and the maximum heat flux produced by six shock wave interference patterns on a 2-D, cylindrical configuration. Thermodynamic properties of the inviscid flowfield are determined using either an 11-specie, 7-reaction equilibrium chemically reacting air model or a calorically perfect air model. The inviscid flowfield is solved using the integral form of the conservation equations. Surface heating calculations at the impingement point for the equilibrium chemically reacting air model use variable transport properties and specific heat. However, for the calorically perfect air model, heating rate calculations use a constant Prandtl number. Sample calculations of the six shock wave interference patterns, a listing of the computer program, and flowcharts of the programming logic are included.

  17. Equilibrium Adsorption of heavy Metals from Aqueous Solutions onto Poly aniline Stannic(IV) Phosphate Composite

    International Nuclear Information System (INIS)

    El-Zahhar, A.A.; EI-Shourbagy, M.M.; Shady, S.A.

    2012-01-01

    An adsorbent material has been prepared by immobilization of stannic(IV) phosphate within poly aniline composite. The produced adsorbent exhibit a high adsorption potential for Pb(II), Cd(Il) and Zn(lI) from aqueous solutions. The influence of initial metal ion concentration, adsorbent dose, ph and temperature on metal ion removal has been studied. The process was found to follow a first order rate kinetics. Thc intra-particle diffusion of metal ions through pores in the adsorbent was to be the main rate limiting step. The equilibrium data fit well with Langmuir adsorption isotherm model. The selectivity order of the adsorbent towards the metal ions was Pb(Il) > Cd(Il) >Zn(II). The adsorption rate constant and thermodynamic parameters were also given to predict the nature of adsorption

  18. Glutamate Induced Thermal Equilibrium Intermediate and Counteracting Effect on Chemical Denaturation of Proteins.

    Science.gov (United States)

    Anumalla, Bramhini; Prabhu, N Prakash

    2018-01-25

    When organisms are subjected to stress conditions, one of their adaptive responses is accumulation of small organic molecules called osmolytes. These osmolytes affect the structure and stability of the biological macromolecules including proteins. The present study examines the effect of a negatively charged amino acid osmolyte, glutamate (Glu), on two model proteins, ribonuclease A (RNase A) and α-lactalbumin (α-LA), which have positive and negative surface charges at pH 7, respectively. These proteins follow two-state unfolding transitions during both heat and chemical induced denaturation processes. The addition of Glu stabilizes the proteins against temperature and induces an early equilibrium intermediate during unfolding. The stability is found to be enthalpy-driven, and the free energy of stabilization is more for α-LA compared to RNase A. The decrease in the partial molar volume and compressibility of both of the proteins in the presence of Glu suggests that the proteins attain a more compact state through surface hydration which could provide a more stable conformation. This is also supported by molecule dynamic simulation studies which demonstrate that the water density around the proteins is increased upon the addition of Glu. Further, the intermediates could be completely destabilized by lower concentrations (∼0.5 M) of guanidinium chloride and salt. However, urea subverts the Glu-induced intermediate formed by α-LA, whereas it only slightly destabilizes in the case of RNase A which has a positive surface charge and could possess charge-charge interactions with Glu. This suggests that, apart from hydration, columbic interactions might also contribute to the stability of the intermediate. Gdm-induced denaturation of RNase A and α-LA in the absence and the presence of Glu at different temperatures was carried out. These results also show the Glu-induced stabilization of both of the proteins; however, all of the unfolding transitions followed two

  19. Chemical composition of water extracts from shungite and shungite water

    International Nuclear Information System (INIS)

    Charykova, M.V.; Bornyakova, I.I.; Polekhovskij, Yu.S.; Charykov, N.A.; Kustova, E.V.; Arapov, O.V.

    2006-01-01

    Chemical analysis of water extracts from shungite-3 of Zagozhino deposit (Karelia) and natural water contacting with shungite rocks are done. Chemical composition and bactericide properties of shungite water are studied [ru

  20. Comparative Analysis on Chemical Composition of Bentonite Clays ...

    African Journals Online (AJOL)

    2017-09-12

    Sep 12, 2017 ... Comparative Analysis on Chemical Composition of Bentonite Clays. Obtained from Ashaka and ... versatile material for geotechnical engineering and as well as their demand for ..... A PhD thesis submitted to the Chemical ...

  1. Reviewing Some Crucial Concepts of Gibbs Energy in Chemical Equilibrium Using a Computer-Assisted, Guided-Problem-Solving Approach

    Science.gov (United States)

    Borge, Javier

    2015-01-01

    G, G°, [delta][subscript r]G, [delta][subscript r]G°, [delta]G, and [delta]G° are essential quantities to master the chemical equilibrium. Although the number of publications devoted to explaining these items is extremely high, it seems that they do not produce the desired effect because some articles and textbooks are still being written with…

  2. The Effect of Context-Based Chemical Equilibrium on Grade 11 Students' Learning, Motivation and Constructivist Learning Environment

    Science.gov (United States)

    ilhan, Nail; Yildirim, Ali; Yilmaz, Sibel Sadi

    2016-01-01

    In recent years, many countries have adopted a context-based approach for designing science curricula for education at all levels. The aim of this study was to determine the effectiveness of a Context-Based Chemistry Course (CBCC) as compared with traditional/existing instruction, on 11th grade students' learning about chemical equilibrium,…

  3. Studying Equilibrium in the Chemical Reaction between Ferric and Iodide Ions in Solution Using a Simple and Inexpensive Approach

    Science.gov (United States)

    Nikolaychuk, Pavel Anatolyevich; Kuvaeva, Alyona Olegovna

    2016-01-01

    A laboratory experiment on the study of the chemical equilibrium based on the reaction between ferric and iodide ions in solution with the formation of ferrous ions, free iodine, and triiodide ions is developed. The total concentration of iodide and triiodide ions in the reaction mixture during the reaction is determined by the argentometric…

  4. Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

    Science.gov (United States)

    Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

    2014-05-01

    The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

  5. Determination of Students' Alternative Conceptions about Chemical Equilibrium: A Review of Research and the Case of Turkey

    Science.gov (United States)

    Ozmen, Haluk

    2008-01-01

    This study aims to determine prospective science student teachers' alternative conceptions of the chemical equilibrium concept. A 13-item pencil and paper, two-tier multiple choice diagnostic instrument, the Test to Identify Students' Alternative Conceptions (TISAC), was developed and administered to 90 second-semester science student teachers…

  6. Chemical equilibrium of hydrogen and aqueous solutions of 1 : 1 bicarbonate and formate salts with a common cation

    NARCIS (Netherlands)

    Engel, D.C.; Versteeg, G.F.; Swaaij, W.P.M. van

    1997-01-01

    The chemical equilibrium of hydrogen and aqueous solutions of 1:1 bicarbonate and formate salts with a common cation has been investigated in an intensively stirred batch reactor: MHCO3(aq) + H2(aq) ↔ MOOCH(aq) + H2O(l) This was accomplished for the sodium (M = Na), potassium (M = K) and ammonium (M

  7. Some Considerations on the Fundamentals of Chemical Kinetics: Steady State, Quasi-Equilibrium, and Transition State Theory

    Science.gov (United States)

    Perez-Benito, Joaquin F.

    2017-01-01

    The elementary reaction sequence A ? I ? Products is the simplest mechanism for which the steady-state and quasi-equilibrium kinetic approximations can be applied. The exact integrated solutions for this chemical system allow inferring the conditions that must fulfill the rate constants for the different approximations to hold. A graphical…

  8. Functional Fixedness and Functional Reduction as Common Sense Reasonings in Chemical Equilibrium and in Geometry and Polarity of Molecules.

    Science.gov (United States)

    Furio, C.; Calatayud, M. L.; Barcenas, S. L.; Padilla, O. M.

    2000-01-01

    Focuses on learning difficulties in procedural knowledge, and assesses the procedural difficulties of grade 12 and first- and third-year university students based on common sense reasoning in two areas of chemistry--chemical equilibrium and geometry, and polarity of molecules. (Contains 55 references.) (Author/YDS)

  9. The Effect of Cooperative Learning Approach Based on Conceptual Change Condition on Students' Understanding of Chemical Equilibrium Concepts

    Science.gov (United States)

    Bilgin, Ibrahim; Geban, Omer

    2006-01-01

    The purpose of this study is to investigate the effects of the cooperative learning approach based on conceptual change conditions over traditional instruction on 10th grade students' conceptual understanding and achievement of computational problems related to chemical equilibrium concepts. The subjects of this study consisted of 87 tenth grade…

  10. The role of non-equilibrium fluxes in the relaxation processes of the linear chemical master equation.

    Science.gov (United States)

    de Oliveira, Luciana Renata; Bazzani, Armando; Giampieri, Enrico; Castellani, Gastone C

    2014-08-14

    We propose a non-equilibrium thermodynamical description in terms of the Chemical Master Equation (CME) to characterize the dynamics of a chemical cycle chain reaction among m different species. These systems can be closed or open for energy and molecules exchange with the environment, which determines how they relax to the stationary state. Closed systems reach an equilibrium state (characterized by the detailed balance condition (D.B.)), while open systems will reach a non-equilibrium steady state (NESS). The principal difference between D.B. and NESS is due to the presence of chemical fluxes. In the D.B. condition the fluxes are absent while for the NESS case, the chemical fluxes are necessary for the state maintaining. All the biological systems are characterized by their "far from equilibrium behavior," hence the NESS is a good candidate for a realistic description of the dynamical and thermodynamical properties of living organisms. In this work we consider a CME written in terms of a discrete Kolmogorov forward equation, which lead us to write explicitly the non-equilibrium chemical fluxes. For systems in NESS, we show that there is a non-conservative "external vector field" whose is linearly proportional to the chemical fluxes. We also demonstrate that the modulation of these external fields does not change their stationary distributions, which ensure us to study the same system and outline the differences in the system's behavior when it switches from the D.B. regime to NESS. We were interested to see how the non-equilibrium fluxes influence the relaxation process during the reaching of the stationary distribution. By performing analytical and numerical analysis, our central result is that the presence of the non-equilibrium chemical fluxes reduces the characteristic relaxation time with respect to the D.B. condition. Within a biochemical and biological perspective, this result can be related to the "plasticity property" of biological systems and to their

  11. The role of non-equilibrium fluxes in the relaxation processes of the linear chemical master equation

    International Nuclear Information System (INIS)

    Oliveira, Luciana Renata de; Bazzani, Armando; Giampieri, Enrico; Castellani, Gastone C.

    2014-01-01

    We propose a non-equilibrium thermodynamical description in terms of the Chemical Master Equation (CME) to characterize the dynamics of a chemical cycle chain reaction among m different species. These systems can be closed or open for energy and molecules exchange with the environment, which determines how they relax to the stationary state. Closed systems reach an equilibrium state (characterized by the detailed balance condition (D.B.)), while open systems will reach a non-equilibrium steady state (NESS). The principal difference between D.B. and NESS is due to the presence of chemical fluxes. In the D.B. condition the fluxes are absent while for the NESS case, the chemical fluxes are necessary for the state maintaining. All the biological systems are characterized by their “far from equilibrium behavior,” hence the NESS is a good candidate for a realistic description of the dynamical and thermodynamical properties of living organisms. In this work we consider a CME written in terms of a discrete Kolmogorov forward equation, which lead us to write explicitly the non-equilibrium chemical fluxes. For systems in NESS, we show that there is a non-conservative “external vector field” whose is linearly proportional to the chemical fluxes. We also demonstrate that the modulation of these external fields does not change their stationary distributions, which ensure us to study the same system and outline the differences in the system's behavior when it switches from the D.B. regime to NESS. We were interested to see how the non-equilibrium fluxes influence the relaxation process during the reaching of the stationary distribution. By performing analytical and numerical analysis, our central result is that the presence of the non-equilibrium chemical fluxes reduces the characteristic relaxation time with respect to the D.B. condition. Within a biochemical and biological perspective, this result can be related to the “plasticity property” of biological

  12. Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure.

    Science.gov (United States)

    Thorwirth, Sven; Mück, Leonie Anna; Gauss, Jürgen; Tamassia, Filippo; Lattanzi, Valerio; McCarthy, Michael C

    2011-06-02

    Silicon oxysulfide, OSiS, and seven of its minor isotopic species have been characterized for the first time in the gas phase at high spectral resolution by means of Fourier transform microwave spectroscopy. The equilibrium structure of OSiS has been determined from the experimental data using calculated vibration-rotation interaction constants. The structural parameters (rO-Si = 1.5064 Å and rSi-S = 1.9133 Å) are in very good agreement with values from high-level quantum chemical calculations using coupled-cluster techniques together with sophisticated additivity and extrapolation schemes. The bond distances in OSiS are very short in comparison with those in SiO and SiS. This unexpected finding is explained by the partial charges calculated for OSiS via a natural population analysis. The results suggest that electrostatic effects rather than multiple bonding are the key factors in determining bonding in this triatomic molecule. The data presented provide the spectroscopic information needed for radio astronomical searches for OSiS.

  13. Chemical equilibrium modeling of organic acids, pH, aluminum, and iron in Swedish surface waters.

    Science.gov (United States)

    Sjöstedt, Carin S; Gustafsson, Jon Petter; Köhler, Stephan J

    2010-11-15

    A consistent chemical equilibrium model that calculates pH from charge balance constraints and aluminum and iron speciation in the presence of natural organic matter is presented. The model requires input data for total aluminum, iron, organic carbon, fluoride, sulfate, and charge balance ANC. The model is calibrated to pH measurements (n = 322) by adjusting the fraction of active organic matter only, which results in an error of pH prediction on average below 0.2 pH units. The small systematic discrepancy between the analytical results for the monomeric aluminum fractionation and the model results is corrected for separately for two different fractionation techniques (n = 499) and validated on a large number (n = 3419) of geographically widely spread samples all over Sweden. The resulting average error for inorganic monomeric aluminum is around 1 µM. In its present form the model is the first internally consistent modeling approach for Sweden and may now be used as a tool for environmental quality management. Soil gibbsite with a log *Ks of 8.29 at 25°C together with a pH dependent loading function that uses molar Al/C ratios describes the amount of aluminum in solution in the presence of organic matter if the pH is roughly above 6.0.

  14. Evaluation of trace metals bioavailability in Japanese river waters using DGT and a chemical equilibrium model.

    Science.gov (United States)

    Han, Shuping; Naito, Wataru; Hanai, Yoshimichi; Masunaga, Shigeki

    2013-09-15

    To develop efficient and effective methods of assessing and managing the risk posed by metals to aquatic life, it is important to determine the effects of water chemistry on the bioavailability of metals in surface water. In this study, we employed the diffusive gradients in thin-films (DGT) to determine the bioavailability of metals (Ni, Cu, Zn, and Pb) in Japanese water systems. The DGT results were compared with a chemical equilibrium model (WHAM 7.0) calculation to examine its robustness and utility to predict dynamic metal speciation. The DGT measurements showed that biologically available fractions of metals in the rivers impacted by mine drainage and metal industries were relatively high compared with those in urban rivers. Comparison between the DGT results and the model calculation indicated good agreement for Zn. The model calculation concentrations for Ni and Cu were higher than the DGT concentrations at most sites. As for Pb, the model calculation depended on whether the precipitated iron(III) hydroxide or precipitated aluminum(III) hydroxide was assumed to have an active surface. Our results suggest that the use of WHAM 7.0 combined with the DGT method can predict bioavailable concentrations of most metals (except for Pb) with reasonable accuracy. Copyright © 2013. Published by Elsevier Ltd.

  15. Equilibrium sampling of environmental pollutants in fish: comparison with lipid-normalized concentrations and homogenization effects on chemical activity.

    Science.gov (United States)

    Jahnke, Annika; Mayer, Philipp; Adolfsson-Erici, Margaretha; McLachlan, Michael S

    2011-07-01

    Equilibrium sampling of organic pollutants into the silicone polydimethylsiloxane (PDMS) has recently been applied in biological tissues including fish. Pollutant concentrations in PDMS can then be multiplied with lipid/PDMS distribution coefficients (D(Lipid,PDMS) ) to obtain concentrations in fish lipids. In the present study, PDMS thin films were used for equilibrium sampling of polychlorinated biphenyls (PCBs) in intact tissue of two eels and one salmon. A classical exhaustive extraction technique to determine lipid-normalized PCB concentrations, which assigns the body burden of the chemical to the lipid fraction of the fish, was additionally applied. Lipid-based PCB concentrations obtained by equilibrium sampling were 85 to 106% (Norwegian Atlantic salmon), 108 to 128% (Baltic Sea eel), and 51 to 83% (Finnish lake eel) of those determined using total extraction. This supports the validity of the equilibrium sampling technique, while at the same time confirming that the fugacity capacity of these lipid-rich tissues for PCBs was dominated by the lipid fraction. Equilibrium sampling was also applied to homogenates of the same fish tissues. The PCB concentrations in the PDMS were 1.2 to 2.0 times higher in the homogenates (statistically significant in 18 of 21 cases, p equilibrium sampling and partition coefficients determined using tissue homogenates. Copyright © 2011 SETAC.

  16. CHEMICAL COMPOSITION OF CAATINGA POTENTIAL FORAGES SPECIES

    Directory of Open Access Journals (Sweden)

    Dynara Layza de Souza da Silva

    2015-12-01

    Full Text Available Chemical composition of some potential forages species, natives from Caatinga region, were evaluated. Samples of Macroptilium heterophyllum, Stylosanthes humilis, Rhynchosia mínima, Desmodium tortuosum Sw. Dc, Merremia aegyptia, Mimosa tenuiflora Wild, Bauhinia cheilantha and as well Macroptilium lathyroides, Caesalpinia pyramidalis and Mimosa tenuiflora hays were collected in Rio Grande do Norte Stated, during 2011 rainy season. The analyses: dry matter (DM, crude protein (CP mineral matter (MM ether extract  (EE neutral detergent fiber (NDF, acid detergent fiber (ADF, lignin (LIG, insoluble neutral detergent nitrogen, (INDN insoluble acid detergent nitrogen, (ADIN, total phenol (TF and total tannin (TT were done at Embrapa Caprinos e Ovinos in Ceará State. Plants analyzed, as expected, for tropical species, exhibited high level of cell wall constituents, high lignifications rate and revealed substantial presence of anti nutritional compounds. However, regardless of this data, the main problem, for grazing animals, is due to its xerophytes characteristics. Most of the shrubs and trees are deciduous, losing its leaves during the dry season. In addition, herbaceous presents a very rapid lifetime cycle, germinating and senescing during the brief wet season.

  17. Chemical composition analysis and authentication of whisky.

    Science.gov (United States)

    Wiśniewska, Paulina; Dymerski, Tomasz; Wardencki, Waldemar; Namieśnik, Jacek

    2015-08-30

    Whisky (whiskey) is one of the most popular spirit-based drinks made from malted or saccharified grains, which should mature for at least 3 years in wooden barrels. High popularity of products usually causes a potential risk of adulteration. Thus authenticity assessment is one of the key elements of food product marketing. Authentication of whisky is based on comparing the composition of this alcohol with other spirit drinks. The present review summarizes all information about the comparison of whisky and other alcoholic beverages, the identification of type of whisky or the assessment of its quality and finally the authentication of whisky. The article also presents the various techniques used for analyzing whisky, such as gas and liquid chromatography with different types of detectors (FID, AED, UV-Vis), electronic nose, atomic absorption spectroscopy and mass spectrometry. In some cases the application of chemometric methods is also described, namely PCA, DFA, LDA, ANOVA, SIMCA, PNN, k-NN and CA, as well as preparation techniques such SPME or SPE. © 2014 Society of Chemical Industry.

  18. Vapor pressures and vapor compositions in equilibrium with hypostoichiometric plutonium dioxide at high temperatures

    International Nuclear Information System (INIS)

    Green, D.W.; Fink, J.K.; Leibowitz, L.

    1982-01-01

    Vapor pressures and vapor compositions have been calculated for 1500 less than or equal to T less than or equal to 4000 0 K. Thermodynamic functions for the condensed phase and for each of the gaseous species were combined with an oxygen-potential model extended into the liquid region to obtain the partial pressures of O 2 , O, Pu, PuO and PuO 2 . The calculated oxygen pressures increase very rapidly as stoichiometry is approached. At least part of this increase is a consequence of the exclusion of Pu 6 + from the oxygen-potential model. No reliable method was found to estimate the importance of this ion. As a result of large oxygen potentials at high temperatures, extremely high total pressures that produced unreasonably high vapor densities were calculated. The highest temperature was therefore limited to 400 K, and the range of oxygen-to-metal ratios was limited to 1.994 to 1.70. These calculations show that vapor in equilibrium with hypostoichiometric plutonium dioxide is poorly approximated as PuO 2 for most of the temperture and composition range of interest. The vapor is much more oxygen-rich than the condensed phase. Implications for the (U,Pu)O/sub 2-x/ system are discussed

  19. Chemical composition and antioxidant activity of essential oil ...

    African Journals Online (AJOL)

    In the present work, we studied the chemical composition of the essential oil of Cistus ladanifer and Cistus libanotis growing in Eastern Morocco. The essential oils were obtained by hydrodistillation and their chemical composition was analysed using gas chromatography- mass spectrometry (GC–MS). Camphene, borneol ...

  20. Chemical composition and antifungal activity of essential oils of ...

    African Journals Online (AJOL)

    The aim of this study was to determine the chemical composition of the essential oils of Algerian citrus. They were extracted by hydrodistillation from the leaves of citrus species (orange, Bigaradier, mandarin and lemon), using gas chromatography/mass spectrometry (GC/MS). Their chemical composition and antifungal ...

  1. Fatty acid and cholesterol content, chemical composition and ...

    African Journals Online (AJOL)

    This study aimed to determine the fatty acid and chemical composition and cholesterol concentration of horsemeat, and to evaluate its taste acceptability by the Brazilian population. Horsemeat samples (M. longissimus dorsi) were obtained from a Paraná State slaughterhouse. The chemical composition revealed a low lipid ...

  2. Equilibrium sampling of hydrophobic organic chemicals in sediments: challenges and new approaches

    DEFF Research Database (Denmark)

    Schaefer, S.; Mayer, Philipp; Becker, B.

    2015-01-01

    ) are considered to be the effective concentrations for diffusive uptake and partitioning, and they can be measured by equilibrium sampling. We have thus applied glass jars with multiple coating thicknesses for equilibrium sampling of HOCs in sediment samples from various sites in different German rivers...

  3. Chemical oceanography of the Arabian Sea: Part II - Equilibrium of inorganic nitrogen system

    Digital Repository Service at National Institute of Oceanography (India)

    Naik, S.; SenGupta, R.

    observed are found to be close to the equilibrium values calculated from theoretical relations and are nearer to the more recent concept of the normal value for sea water.It is inferred that the system approaches equilibrium conditions in the deeper waters...

  4. Kinetics and equilibrium studies for sorption of Cu (II) and Cr (VI) ions onto polymeric composite resins

    International Nuclear Information System (INIS)

    El-Zahhhar, A.A.; Abdel-Aziz, H.M.; Siyam, T.

    2005-01-01

    The sorption behavior of Cu (II) and Cr (VI) ions from aqueous solutions was studied using polymeric composite resins. Batch sorption experiments were performed as a function of hydrogen ion concentration, complexing agent concentration, resin weight and ionic strength. Kinetic parameters as a function of initial ion concentration were determined to predict the sorption behavior of Cu (II) and Cr (VI) onto polymeric composite resins. The equilibrium data could be fitted by the frendlich adsorption isotherm equation

  5. Chemical equilibrium between particles and complex particles in quantum many-body system at very low temperature

    International Nuclear Information System (INIS)

    Matsumoto, Atsushi

    2004-01-01

    The equilibrium state at very low temperature and phase state at 0 K between the particle 1 and particle 2 and the particle 12, which particle 1 bond with particle 2, of infinite uniform system was investigated. Boson and fermion are thought as particle and three kinds of reactions are considered. On the case of boson + boson ? boson, the system is all molecules or atoms when ΔE≠0 and T=0, and the density is not determined under Tc when ΔE=0. On the case of boson + fermion ? fermion, molecules and atoms are able to exist together at T=0. On fermion + fermion ? boson, molecule is formed and condensed. The chemical equilibrium between particles and complex particles and three cases of equilibrium are explained. (S.Y.)

  6. Characterization of the conformational equilibrium between the two major substates of RNase A using NMR chemical shifts.

    Science.gov (United States)

    Camilloni, Carlo; Robustelli, Paul; De Simone, Alfonso; Cavalli, Andrea; Vendruscolo, Michele

    2012-03-07

    Following the recognition that NMR chemical shifts can be used for protein structure determination, rapid advances have recently been made in methods for extending this strategy for proteins and protein complexes of increasing size and complexity. A remaining major challenge is to develop approaches to exploit the information contained in the chemical shifts about conformational fluctuations in native states of proteins. In this work we show that it is possible to determine an ensemble of conformations representing the free energy surface of RNase A using chemical shifts as replica-averaged restraints in molecular dynamics simulations. Analysis of this surface indicates that chemical shifts can be used to characterize the conformational equilibrium between the two major substates of this protein. © 2012 American Chemical Society

  7. Thermodynamic properties and equilibrium constant of chemical reaction in nanosystem: An theoretical and experimental study

    International Nuclear Information System (INIS)

    Du, Jianping; Zhao, Ruihua; Xue, Yongqiang

    2012-01-01

    Highlights: ► There is an obvious influence of the size on thermodynamic properties for the reaction referring nano-reactants. ► Gibbs function, enthalpy, entropy and equilibrium constant are dependent on the reactant size. ► There is an approximate linear relation between them. - Abstract: The theoretical relations of thermodynamic properties, the equilibrium constant and reactant size in nanosystem are described. The effects of size on thermodynamic properties and the equilibrium constant were studied using nanosize zinc oxide and sodium bisulfate solution as a reaction system. The experimental results indicated that the molar Gibbs free energy, the molar enthalpy and the molar entropy of the reaction decrease, but the equilibrium constant increases with decreasing reactant size. Linear trends were observed between the reciprocal of size for nano-reactant and thermodynamic variable, which are consistent with the theoretical relations.

  8. Origin and chemical composition of evaporite deposits

    Science.gov (United States)

    Moore, George William

    1960-01-01

    A comparative study of marine evaporite deposits forming at the present time along the pacific coast of central Mexico and evaporite formations of Permian age in West Texas Basin was made in order to determine if the modern sediments provide a basis for understanding environmental conditions that existed during deposition of the older deposits. The field work was supplemented by investigations of artificial evaporite minerals precipitated in the laboratory and by study of the chemical composition of halite rock of different geologic ages. The environment of deposition of contemporaneous marine salt deposits in Mexico is acidic, is strongly reducing a few centimeters below the surface, and teems with microscopic life. Deposition of salt, unlike that of many other sediments, is not wholly a constructional phenomenon. Permanent deposits result only if a favorable balance exists between deposition in the dry season and dissolution in the wet season. Evaporite formations chosen for special study in the West Texas Basin are, in ascending order, the Castile, Salado, and Rustler formations, which have a combined thickness of 1200 meters. The Castile formation is largely composed of gypsum rock, the Salado, halite rock, and the Rustler, quartz and carbonate sandstone. The lower part of the Castile formation is bituminous and contains limestone laminae. The Castile and Rustler formations thicken to the south at the expense of salt of the intervening Salado formation. The clastic rocks of the Rustler formation are interpreted as the deposits of a series of barrier islands north of which halite rock of the Salado was deposited. The salt is believed to have formed in shallow water of uniform density that was mixed by the wind. Where water depth exceeded the depth of the wind mixing, density stratification developed, and gypsum was deposited. Dense water of high salinity below the density discontinuity was overlain by less dense, more normally saline water which was derived from

  9. Near-equilibrium chemical vapor deposition of high-quality single-crystal graphene directly on various dielectric substrates.

    Science.gov (United States)

    Chen, Jianyi; Guo, Yunlong; Jiang, Lili; Xu, Zhiping; Huang, Liping; Xue, Yunzhou; Geng, Dechao; Wu, Bin; Hu, Wenping; Yu, Gui; Liu, Yunqi

    2014-03-05

    By using near-equilibrium chemical vapor deposition, it is demonstrated that high-quality single-crystal graphene can be grown on dielectric substrates. The maximum size is about 11 μm. The carrier mobility can reach about 5650 cm(2) V(-1) s(-1) , which is comparable to those of some metal-catalyzed graphene crystals, reflecting the good quality of the graphene lattice. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. User's manual of BISHOP. A Bi-Phase, Sodium-Hydrogen-Oxygen system, chemical equilibrium calculation program

    International Nuclear Information System (INIS)

    Okano, Yasushi; Yamaguchi, Akira

    2001-07-01

    In an event of sodium leakage in liquid metal fast breeder reactors, liquid sodium flows out of piping, and droplet combustion might occur under a certain environmental condition. The combustion heat and reaction products should be evaluated in the sodium fire analysis codes for investigating the influence of the sodium leak age and fire incident. In order to analyze the reaction heat and products, the multi-phase chemical equilibrium calculation program for a sodium, oxygen and hydrogen system has been developed. The developed numerical program is named BISHOP, which denotes 'Bi-Phase, Sodium-Hydrogen-Oxygen, Chemical Equilibrium Calculation Program'. The Gibbs free energy minimization method is used because of the following advantages. Chemical species are easily added and changed. A variety of thermodynamic states, such as isothermal and isentropic changes, can be dealt with in addition to constant temperature and pressure processes. In applying the free energy minimization method to solve the multi-phase sodium reaction system, three new numerical calculation techniques are developed. One is theoretical simplification of phase description in equation system, the other is to extend the Gibbs free energy minimization method to a multi-phase system, and the last is to establish the efficient search for the minimum value. The reaction heat and products at the equilibrium state can be evaluated from the initial conditions, such as temperature, pressure and reactants, using BISHOP. This report describes the thermochemical basis of chemical equilibrium calculations, the system of equations, simplification models, and the procedure to prepare input data and usage of BISHOP. (author)

  11. Approximate method of calculation of non-equilibrium flow parameters of chemically reacting nitrogen tetroxide in the variable cross-section channels with energy exchange

    International Nuclear Information System (INIS)

    Bazhin, M.A.; Fedosenko, G.Eh.; Shiryaeva, N.M.; Mal'ko, M.V.

    1986-01-01

    It is shown that adiabatic non-equilibrium chemically reacting gas flow with energy exchange in a variable cross-section channel may be subdivided into five possible types: 1) quasi-equilibrium flow; 2) flow in the linear region of deviation from equilibrium state; 3) quasi-frozen flow; 4) flow in the linear region of deviation from frozen state; 5) non-equilibrium flow. Criteria of quasi-equilibrium and quazi-frozen flows, including factors of external action of chemically reacting gas on flow, allow to obtain simple but sufficiently reliable approximate method of calculation of flow parameters. The considered method for solving the problem of chemically reacting nitrogen tetroxide in the variable cross-section channel with energy exchange can be used for evaluation of chemical reaction kinetics on the flow parameter in the stages of axial-flow and radial-flow turbines and in another practical problems

  12. Effect of temperature on a free energy and equilibrium constants during dry flue gas desulphurisation chemical reactions

    Directory of Open Access Journals (Sweden)

    Kuburović Miloš

    2002-01-01

    Full Text Available During dry flue gas desulphurisation (FGD dry particles of reagents are inserted (injected in the stream of flue gas, where they bond SO2. As reagents, the most often are used compounds of calcium (CaCO3, CaO or Ca(OH2. Knowledge of free energy and equilibrium constants of chemical reactions during dry FGD is necessary for understanding of influence of flue gas temperature to course of these chemical reactions as well as to SO2 bonding from flue gases.

  13. Metastable Equilibrium Solubility Distribution of Carbonated Apatite as a Function of Solution Composition.

    Science.gov (United States)

    Chhettry; Wang; Hsu; Fox; Baig; Barry; Zhuang; Otsuka; Higuchi

    1999-10-01

    Previous studies have shown that carbonated apatites (CAPs) exhibit the phenomenon of metastable equilibrium solubility (MES) in weak acid media. The purpose of the present investigation was to examine two questions: first, whether the MES concept is applicable to a broader range of solution conditions and, second, whether a driving force function associated with a surface complex having a constant stoichiometry governs the dissolution of CAP and, if so, what is this stoichiometry. CAP preparations with carbonate contents of 1.8-5.7 wt% (synthesized by hydrolysis of dicalcium phosphate anhydrate in solutions of varying bicarbonate levels or by direct precipitation from supersaturated calcium/phosphate/carbonate solutions) were studied as follows. MES distributions for each of the CAP preparations were determined by equilibrating the CAP under stirred conditions in a series of acetate buffers (0.10 M) containing various levels of calcium and phosphate in the pH range 4.5-6.5 and a solution calcium/phosphate ratio in the range 0.1-10. The amount dissolved in each instance was regarded as the fraction of the CAP possessing an MES value greater than that corresponding to the ion activity product (IAP) of the equilibrating solution. The solution IAPs were calculated from the solution compositions using plausible calcium phosphate stoichiometries, viz., dicalcium phosphate dihydrate, octacalcium phosphate, tricalcium phosphate, hydroxyapatite, carbonated apatite (based on the bulk composition of the particular CAP involved in the experiment), and tetracalcium phosphate. The fraction of CAP dissolved was plotted against the solution IAPs for each experimental set using each of the six assumed stoichiometries for the surface complex. The results demonstrated that the MES concept was applicable to all of the CAP preparations in media of various solution compositions and different pH levels. The most important new outcome of this study was that MES profiles for each of the

  14. Information performances and illative sequences: Sequential organization of explanations of chemical phase equilibrium

    Science.gov (United States)

    Brown, Nathaniel James Swanton

    While there is consensus that conceptual change is surprisingly difficult, many competing theories of conceptual change co-exist in the literature. This dissertation argues that this discord is partly the result of an inadequate account of the unwritten rules of human social interaction that underlie the field's preferred methodology---semi-structured interviewing. To better understand the contributions of interaction during explanations, I analyze eight undergraduate general chemistry students as they attempt to explain to various people, for various reasons, why phenomena involving chemical phase equilibrium occur. Using the methods of interaction analysis, I characterize the unwritten, but systematic, rules that these participants follow as they explain. The result is a description of the contributions of interaction to explaining. Each step in each explanation is a jointly performed expression of a subject-predicate relation, an interactive accomplishment I call an information performance (in-form, for short). Unlike clauses, in-forms need not have a coherent grammatical structure. Unlike speaker turns, in-forms have the clear function of expressing information. Unlike both clauses and speaker turns, in-forms are a co-construction, jointly performed by both the primary speaker and the other interlocutor. The other interlocutor strongly affects the form and content of each explanation by giving or withholding feedback at the end of each in-form, moments I call feedback-relevant places. While in-forms are the bricks out of which the explanation is constructed, they are secured by a series of inferential links I call an illative sequence. Illative sequences are forward-searching, starting with a remembered fact or observation and following a chain of inferences in the hope it leads to the target phenomenon. The participants treat an explanation as a success if the illative sequence generates an in-form that describes the phenomenon. If the illative sequence does

  15. New fundamental equations of thermodynamics for systems in chemical equilibrium at a specified partial pressure of a reactant and the standard transformed formation properties of reactants

    International Nuclear Information System (INIS)

    Alberty, R.A.; Oppenheim, I.

    1993-01-01

    When temperature, pressure, and the partial pressure of a reactant are fixed, the criterion of chemical equilibrium can be expressed in terms of the transformed Gibbs energy G' that is obtained by using a Legendre transform involving the chemical potential of the reactant that is fixed. For reactions of ideal gases, the most natural variables to use in the fundamental equation are T, P', and P B , where P' is the partial pressure of the reactants other than the one that is fixed and P B is the partial pressure of the reactant that is fixed. The fundamental equation for G' yields the expression for the transformed entropy S', and a transformed enthalpy can be defined by the additional Legendre transform H'=G'+TS'. This leads to an additional form of the fundamental equation. The calculation of transformed thermodynamic properties and equilibrium compositions is discussed for a simple system and for a general multireaction system. The change, in a reaction, of the binding of the reactant that is at a specified pressure can be calculated using one of the six Maxwell equations of the fundamental equation in G'

  16. Advancing Consumer Product Composition and Chemical ...

    Science.gov (United States)

    This presentation describes EPA efforts to collect, model, and measure publically available consumer product data for use in exposure assessment. The development of the ORD Chemicals and Products database will be described, as will machine-learning based models for predicting chemical function. Finally, the talk describes new mass spectrometry-based methods for measuring chemicals in formulation and articles. This presentation is an invited talk to the ICCA-LRI workshop "Fit-For-Purpose Exposure Assessments For Risk-Based Decision Making". The talk will share EPA efforts to characterize the components of consumer products for use in exposure assessment with the international exposure science community.

  17. Chemical modification of flax reinforced polypropylene composites

    CSIR Research Space (South Africa)

    Jacob John, Maya

    2009-04-01

    Full Text Available This paper presents an experimental study on the static and dynamic mechanical properties of nonwoven based flax fibre reinforced polypropylene composites. The effect of zein modification on flax fibres is also reported. Flax nonwovens were treated...

  18. Using a Spreadsheet Scroll Bar to Solve Equilibrium Concentrations

    Science.gov (United States)

    Raviolo, Andres

    2012-01-01

    A simple, conceptual method is described for using the spreadsheet scroll bar to find the composition of a system at chemical equilibrium. Simulation of any kind of chemical equilibrium can be carried out using this method, and the effects of different disturbances can be predicted. This simulation, which can be used in general chemistry…

  19. Interstellar matrices: the chemical composition and evolution of interstellar ices as observed by ISO.

    Science.gov (United States)

    d'Hendecourt, L; Dartois, E

    2001-03-15

    Matrix isolation techniques have been developed in the early sixties as a tool for studying the spectroscopic properties of out of equilibrium species (atoms, radicals, ions, reactive molecules), embedded in rare gas inert matrices at low temperatures. Cold interstellar grains surfaces are able to condense out gas phase molecules, routinely observed by radioastronomy. These grain 'mantles' can be considered as 'interstellar matrices'. However, these matrices are not clean and unreactive. They are made principally of dirty ices whose composition must be determined carefully to assess the importance of the solid state chemistry that takes place in the Interstellar Medium. Infrared spectroscopy, both in astronomy and in the laboratory, is the unique tool to determine the chemical composition of these ices. Astronomical spectra can directly be compared with laboratory ones obtained using classical matrix isolation techniques. Furthermore, dedicated experiments may be undertaken to further improve the understanding of the basic physico-chemical processes that take place in cosmic ices.

  20. Variation in the chemical composition, physical characteristics and ...

    African Journals Online (AJOL)

    Variation in the chemical composition, physical characteristics and energy values of cereal grains produced in the Western Cape area of South Africa. TS Brand, CW Cruywagen, DA Brandt, M Viljoen, WW Burger ...

  1. Antimicrobial activity and chemical compositions of Turkish propolis ...

    African Journals Online (AJOL)

    negative bacteria and its chemical composition were evaluated by the method of agar-well diffusion and GC-MS, respectively. Some typical compounds samples were identified in the propolis samples. Principal component analysis revealed that the ...

  2. WOOD STOVE EMISSIONS: PARTICLE SIZE AND CHEMICAL COMPOSITION

    Science.gov (United States)

    The report summarizes wood stove particle size and chemical composition data gathered to date. [NOTE: In 1995, EPA estimated that residential wood combustion (RWC), including fireplaces, accounted for a significant fraction of national particulate matter with aerodynamic diameter...

  3. Relationship between bacterial density and chemical composition of ...

    African Journals Online (AJOL)

    TUOYO

    Key words: Bacterial density, chemical composition, oxidation pond, sewage, tropics. INTRODUCTION ... pond for about two weeks during which algae, bacteria and other organisms act ..... Chloride can serve as nutrient for micro- organisms ...

  4. Chemical compositions and antimicrobial activity of twig essential ...

    African Journals Online (AJOL)

    Aghomotsegin

    2016-03-09

    Mar 9, 2016 ... The chemical composition of twig essential oils of Xylopia malayana, Xylopia elliptica and Xylopia fusca were analyzed ... brown or dark green in colors and fragrant. .... extraction used and geographic origin of plant studied.

  5. An investigation into the chemical composition of alternative invertebrate prey

    NARCIS (Netherlands)

    Oonincx, D.G.A.B.; Dierenfeld, E.S.

    2012-01-01

    The aim of this study was to determine the chemical composition of eight invertebrate species and evaluate their suitability as alternative prey. The species selected were rusty red cockroaches (Blatta lateralis), six-spotted cockroaches (Eublaberus distanti), Madagascar hissing cockroaches

  6. Chemical composition and microbial load of cheese produced using ...

    African Journals Online (AJOL)

    Aframomum sceptrum) on the chemical composition and microbial load of cheese was evaluated in a Completely Randomized Design. Cheese produced with 1% bear berry (Aframomum sceptrum) had the highest (P < 0.05) crude protein content ...

  7. Evaluation of chemical composition of defect wine distillates

    OpenAIRE

    Mihaljević Žulj, Marin; Posavec, Barbara; Škvorc, Melanija; Tupajić, Pavica

    2016-01-01

    The aim of this study was to evaluate the chemical composition of the distillate obtained from wine with off-flavour. The chemical composition of wine distillates obtained by distillation of Chardonnay wine with oxidation off-flavour was investigated. Distillation of wine was carried out using a simple distillation pot still by double distillation and separation the different portion of the first fraction. Volatile compounds of wine and wine distillates (acetaldehyde, ethyl acetate, methanol ...

  8. Calculation of simultaneous chemical and phase equilibrium by the methodof Lagrange multipliers

    DEFF Research Database (Denmark)

    Tsanas, Christos; Stenby, Erling Halfdan; Yan, Wei

    2017-01-01

    iteration in the inner loop and non-ideality updated in the outer loop, thus giving an overall linear convergence rate. Stability analysis is used to introduce additional phases sequentially so as to obtain the final multiphase solution. The procedure was successfully tested on vapor-liquid equilibrium (VLE...

  9. Does the Addition of Inert Gases at Constant Volume and Temperature Affect Chemical Equilibrium?

    Science.gov (United States)

    Paiva, Joao C. M.; Goncalves, Jorge; Fonseca, Susana

    2008-01-01

    In this article we examine three approaches, leading to different conclusions, for answering the question "Does the addition of inert gases at constant volume and temperature modify the state of equilibrium?" In the first approach, the answer is yes as a result of a common students' alternative conception; the second approach, valid only for ideal…

  10. Phase equilibrium of North Sea oils with polar chemicals: Experiments and CPA modeling

    DEFF Research Database (Denmark)

    Frost, Michael Grynnerup; Kontogeorgis, Georgios M.; von Solms, Nicolas

    2016-01-01

    This work consists of a combined experimental and modeling study for oil - MEG - water systems, of relevance to petroleum applications. We present new experimental liquid-liquid equilibrium data for the mutual solubility of two North Sea oils + MEG and North Sea oils + MEG + water systems...

  11. Equilibrium chemical reaction of supersonic hydrogen-air jets (the ALMA computer program)

    Science.gov (United States)

    Elghobashi, S.

    1977-01-01

    The ALMA (axi-symmetrical lateral momentum analyzer) program is concerned with the computation of two dimensional coaxial jets with large lateral pressure gradients. The jets may be free or confined, laminar or turbulent, reacting or non-reacting. Reaction chemistry is equilibrium.

  12. Chemical composition of essential oil of Psidium cattleianum var ...

    African Journals Online (AJOL)

    The aim of this study was to investigate the essential oil composition of Psidium cattleianum var. lucidum from South Africa. The essential oils were extracted by hydrodistillation and the components were identified by gas chromatography coupled to mass spectrometry (GC-MS) to determine the chemical composition of the ...

  13. Chemical composition and nutritional value of boiled Christmas ...

    African Journals Online (AJOL)

    A study was conducted to determine the chemical composition and the nutritive value of boiled Christmas bush (Alchornea cordifolia) for starter broiler chickens. Dried Christmas bush fruits (Capsules + seed) were boiled for 30 minutes, sundried and ground into meal. The meal was analyzed for proximate composition and ...

  14. The procedure and results of calculations of the equilibrium isotopic composition of a demonstration subcritical molten salt reactor

    Energy Technology Data Exchange (ETDEWEB)

    Nevinitsa, V. A., E-mail: Neviniza-VA@nrcki.ru; Dudnikov, A. A.; Blandinskiy, V. Yu.; Balanin, A. L.; Alekseev, P. N. [National Research Centre Kurchatov Institute (Russian Federation); Titarenko, Yu. E.; Batyaev, V. F.; Pavlov, K. V.; Titarenko, A. Yu., E-mail: yuri.titarenko@itep.ru [Institute for Theoretical and Experimental Physics (Russian Federation)

    2015-12-15

    A subcritical molten salt reactor with an external neutron source is studied computationally as a facility for incineration and transmutation of minor actinides from spent nuclear fuel of reactors of VVER-1000 type and for producing {sup 233}U from {sup 232}Th. The reactor configuration is chosen, the requirements to be imposed on the external neutron source are formulated, and the equilibrium isotopic composition of heavy nuclides and the key parameters of the fuel cycle are calculated.

  15. Chemical composition of the early universe

    NARCIS (Netherlands)

    Harwit, M; Spaans, M

    2003-01-01

    A prediction of standard inflationary cosmology is that the elemental composition of the medium out of which the earliest stars and galaxies condensed consisted primarily of hydrogen and helium (4)He, with small admixtures of deuterium, lithium (7)Li, and (3)He. The most redshifted quasars,

  16. Two-phase quasi-equilibrium in β-type Ti-based bulk metallic glass composites

    Science.gov (United States)

    Zhang, L.; Pauly, S.; Tang, M. Q.; Eckert, J.; Zhang, H. F.

    2016-01-01

    The microstructural evolution of cast Ti/Zr-based bulk metallic glass composites (BMGCs) containing β-Ti still remains ambiguous. This is why to date the strategies and alloys suitable for producing such BMGCs with precisely controllable volume fractions and crystallite sizes are still rather limited. In this work, a Ti-based BMGC containing β-Ti was developed in the Ti-Zr-Cu-Co-Be system. The glassy matrix of this BMGC possesses an exceptional glass-forming ability and as a consequence, the volume fractions as well as the composition of the β-Ti dendrites remain constant over a wide range of cooling rates. This finding can be explained in terms of a two-phase quasi-equilibrium between the supercooled liquid and β-Ti, which the system attains on cooling. The two-phase quasi-equilibrium allows predicting the crystalline and glassy volume fractions by means of the lever rule and we succeeded in reproducing these values by slight variations in the alloy composition at a fixed cooling rate. The two-phase quasi-equilibrium could be of critical importance for understanding and designing the microstructures of BMGCs containing the β-phase. Its implications on the nucleation and growth of the crystalline phase are elaborated. PMID:26754315

  17. Ethylene vinylacetate copolymer and nanographite composite as chemical vapour sensor

    International Nuclear Information System (INIS)

    Stepina, Santa; Sakale, Gita; Knite, Maris

    2013-01-01

    Polymer-nanostructured carbon composite as chemical vapour sensor is described, made by the dissolution method of a non-conductive polymer, ethylene vinylacetate copolymer, mixed with conductive nanographite particles (carbon black). Sensor exhibits relative electrical resistance change in chemical vapours, like ethanol and toluene. Since the sensor is relatively cheap, easy to fabricate, it can be used in air quality monitoring and at industries to control hazardous substance concentration in the air, for example, to protect workers from exposure to chemical spills

  18. A new material for chemical industry - wood polymer composites

    International Nuclear Information System (INIS)

    Majali, A.B.; Patil, N.D.

    1979-01-01

    The paper outlines the advantages of the radiation cured wood-polymer composites (WPC) for application in certain critical areas of chemical industry. The wood-polymer composite made filterpress frames and plates were tested in a chemical plant. The entire exercise is elaborated. The radiation cured wood exhibited a considerably extended useful life in alkaline and acidic solutions. Composites based on teak wood showed a remarkable improvement with a nominal polymer loading of 10%. The reports of accelerated aging test of WPC are also presented. (auth.)

  19. Chemical Composition, antioxidant activity, functional properties and ...

    African Journals Online (AJOL)

    ajl yemi

    2011-11-23

    Nov 23, 2011 ... matter (48.00 ± 3.96%) and starch (31.10 ± 0.44%) but was low in phenol (1.42 ± 0.03%), protein (3.15 ±. 0.042%), ash .... protein diet need. The unripe plantain flour was found to contain low quantities of ash which reflected its mineral contents. Table 2. Phytochemical composition of unripe plantain flour.

  20. The intrinsic role of nanoconfinement in chemical equilibrium: evidence from DNA hybridization.

    Science.gov (United States)

    Rubinovich, Leonid; Polak, Micha

    2013-05-08

    Recently we predicted that when a reaction involving a small number of molecules occurs in a nanometric-scale domain entirely segregated from the surrounding media, the nanoconfinement can shift the position of equilibrium toward products via reactant-product reduced mixing. In this Letter, we demonstrate how most-recently reported single-molecule fluorescence measurements of partial hybridization of ssDNA confined within nanofabricated chambers provide the first experimental confirmation of this entropic nanoconfinement effect. Thus, focusing separately on each occupancy-specific equilibrium constant, quantitatively reveals extra stabilization of the product upon decreasing the chamber occupancy or size. Namely, the DNA hybridization under nanoconfined conditions is significantly favored over the identical reaction occurring in bulk media with the same reactant concentrations. This effect, now directly verified for DNA, can be relevant to actual biological processes, as well as to diverse reactions occurring within molecular capsules, nanotubes, and other functional nanospaces.

  1. Graphene composites containing chemically bonded metal oxides

    Indian Academy of Sciences (India)

    the oxide layers are chemically bonded to graphene (Zhang ... sists of three glass chambers, one to contain the metal halide. (TiCl4, SiCl4 ... In this step, the metal halide reacts with the oxygen function- ... 1·0 g of FeCl3 were vigorously stirred in 30 ml of ethylene ... Reaction with water vapour results in hydrolysis of the un-.

  2. Density Functional Study of Chemical Reaction Equilibrium for Dimerization Reactions in Slit and Cylindrical Nanopores

    Czech Academy of Sciences Publication Activity Database

    Malijevský, Alexandr; Lísal, Martin

    2009-01-01

    Roč. 130, č. 16 (2009), 164713-1-24 ISSN 0021-9606 R&D Projects: GA ČR GA203/05/0725; GA AV ČR 1ET400720507; GA AV ČR KAN400720701 Institutional research plan: CEZ:AV0Z40720504 Keywords : density functional theory * reaction ensemble Monte Carlo * reaction equilibrium Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.093, year: 2009

  3. Stability fields of smectites and illites as a function of temperature and chemical composition

    International Nuclear Information System (INIS)

    Tardy, Y.; Duplay, J.; Fritz, B.; Strasbourg-1 Univ., 67

    1987-04-01

    A thermodynamic ideal solid solution analogue is proposed which accounts the correlations which clearly reflect the temperatures at which the nonmineralic population are supposed to have been formed. The solid solution is considered, at a particle scale, as an ideal mixture of individual layers, weakly bent each to the next. Each layer presents the chemical composition of a given end member, so that the proportions of the different end members change from one particle to another. Considering one particle of a given chemical composition, the multipole solid solution theory allows to calculate the wheighted contributions of each end member into the ideal clay solid solution along with the chemical composition of the aqueous solutions in equilibrium with the considered particle in its independent microenvironment. This model is able to predict the nature of the chemical correlations which are expected, at a given temperature, within a given population. This model is also applied to the prediction of the temperature required for the conversion of smectite into illite during the burial diagenesis. (orig./HP)

  4. An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

    Science.gov (United States)

    Mankodi, T K; Bhandarkar, U V; Puranik, B P

    2017-08-28

    A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N 2 +N 2 →N 2 +2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

  5. Passive dosing of polycyclic aromatic hydrocarbon (PAH) mixtures to terrestrial springtails: linking mixture toxicity to chemical activities, equilibrium lipid concentrations, and toxic units.

    Science.gov (United States)

    Schmidt, Stine N; Holmstrup, Martin; Smith, Kilian E C; Mayer, Philipp

    2013-07-02

    A 7-day mixture toxicity experiment with the terrestrial springtail Folsomia candida was conducted, and the effects were linked to three different mixture exposure parameters. Passive dosing from silicone was applied to tightly control exposure levels and compositions of 12 mixture treatments, containing the polycyclic aromatic hydrocarbons (PAHs) naphthalene, phenanthrene, and pyrene. Springtail lethality was then linked to sum chemical activities (∑a), sum equilibrium lipid concentrations (∑C(lipid eq.)), and sum toxic units (∑TU). In each case, the effects of all 12 mixture treatments could be fitted to one sigmoidal exposure-response relationship. The effective lethal chemical activity (La50) of 0.027 was well within the expected range for baseline toxicity of 0.01-0.1. Linking the effects to the lipid-based exposure parameter yielded an effective lethal concentration (LC(lipid eq 50)) of 133 mmol kg(-1) lipid in good correspondence with the lethal membrane burden for baseline toxicity (40-160 mmol kg(-1) lipid). Finally, the effective lethal toxic unit (LTU50) of 1.20 was rather close to the expected value of 1. Altogether, passive dosing provided tightly controlled mixture exposure in terms of both level and composition, while ∑a, ∑C(lipid eq.), and ∑TU allowed baseline toxicity to be linked to mixture exposure.

  6. Biosorption of Cu (II onto chemically modified waste mycelium of Aspergillus awamori: Equilibrium, kinetics and modeling studies

    Directory of Open Access Journals (Sweden)

    ZDRAVKA VELKOVA

    2012-01-01

    Full Text Available The biosorption potential of chemically modified waste mycelium of industrial xylanase-producing strain Aspergillus awamori for Cu (II removal from aqueous solutions was evaluated. The influence of pH, contact time and initial Cu (II concentration on the removal efficiency was evaluated. Maximum biosorption capacity was reached by sodium hydroxide treated waste fungal mycelium at pH 5.0. The Langmuir adsorption equation matched very well the adsorption equilibrium data in the studied conditions. The process kinetic followed the pseudo-firs order model.

  7. Calculating the mean time to capture for tethered ligands and its effect on the chemical equilibrium of bound ligand pairs.

    Science.gov (United States)

    Shen, Lu; Decker, Caitlin G; Maynard, Heather D; Levine, Alex J

    2016-09-01

    We present here the calculation of the mean time to capture of a tethered ligand to the receptor. This calculation is then used to determine the shift in the partitioning between (1) free, (2) singly bound, and (3) doubly bound ligands in chemical equilibrium as a function of the length of the tether. These calculations are used in the research article Fibroblast Growth Factor 2 Dimer with Superagonist in vitro Activity Improves Granulation Tissue Formation During Wound Healing (Decker et al., in press [1]) to explain quantitatively how changes in polymeric linker length in the ligand dimers modifies the efficacy of these molecules relative to that of free ligands.

  8. Combustion of hydrogen-air jets in local chemical equilibrium: A guide to the CHARNAL computer program

    Science.gov (United States)

    Spalding, D. B.; Launder, B. E.; Morse, A. P.; Maples, G.

    1974-01-01

    A guide to a computer program, written in FORTRAN 4, for predicting the flow properties of turbulent mixing with combustion of a circular jet of hydrogen into a co-flowing stream of air is presented. The program, which is based upon the Imperial College group's PASSA series, solves differential equations for diffusion and dissipation of turbulent kinetic energy and also of the R.M.S. fluctuation of hydrogen concentration. The effective turbulent viscosity for use in the shear stress equation is computed. Chemical equilibrium is assumed throughout the flow.

  9. Chemical food composition: implications for atherosclerosis prevention.

    Science.gov (United States)

    Scherr, Carlos; Ribeiro, Jorge Pinto

    2011-01-01

    To compare the fatty acid and cholesterol content in food acquired in Brazil with the composition found in the most frequently used reference tables in the country. The fatty acid and cholesterol content in 41 food items frequently used in our country and the various directions to prepare them were reviewed by using specific methodology and the information was compared to the tables adopted by Unicamp and UNIFESP. According to Unicamp table, the cholesterol content found in parmesan cheese was 100.7 mg/100 g, while it was 68 mg/100 g in UNIFESP table, that is, a 48% (p UNIFESP table is American in origin.

  10. Para-equilibrium phase diagrams

    International Nuclear Information System (INIS)

    Pelton, Arthur D.; Koukkari, Pertti; Pajarre, Risto; Eriksson, Gunnar

    2014-01-01

    Highlights: • A rapidly cooled system may attain a state of para-equilibrium. • In this state rapidly diffusing elements reach equilibrium but others are immobile. • Application of the Phase Rule to para-equilibrium phase diagrams is discussed. • A general algorithm to calculate para-equilibrium phase diagrams is described. - Abstract: If an initially homogeneous system at high temperature is rapidly cooled, a temporary para-equilibrium state may result in which rapidly diffusing elements have reached equilibrium but more slowly diffusing elements have remained essentially immobile. The best known example occurs when homogeneous austenite is quenched. A para-equilibrium phase assemblage may be calculated thermodynamically by Gibbs free energy minimization under the constraint that the ratios of the slowly diffusing elements are the same in all phases. Several examples of calculated para-equilibrium phase diagram sections are presented and the application of the Phase Rule is discussed. Although the rules governing the geometry of these diagrams may appear at first to be somewhat different from those for full equilibrium phase diagrams, it is shown that in fact they obey exactly the same rules with the following provision. Since the molar ratios of non-diffusing elements are the same in all phases at para-equilibrium, these ratios act, as far as the geometry of the diagram is concerned, like “potential” variables (such as T, pressure or chemical potentials) rather than like “normal” composition variables which need not be the same in all phases. A general algorithm to calculate para-equilibrium phase diagrams is presented. In the limit, if a para-equilibrium calculation is performed under the constraint that no elements diffuse, then the resultant phase diagram shows the single phase with the minimum Gibbs free energy at any point on the diagram; such calculations are of interest in physical vapor deposition when deposition is so rapid that phase

  11. Distance-dependent diffusion-controlled reaction of •NO and O2•- at chemical equilibrium with ONOO-.

    Science.gov (United States)

    Botti, Horacio; Möller, Matías N; Steinmann, Daniel; Nauser, Thomas; Koppenol, Willem H; Denicola, Ana; Radi, Rafael

    2010-12-16

    The fast reaction of (•)NO and O(2)(•-) to give ONOO(-) has been extensively studied at irreversible conditions, but the reasons for the wide variations in observed forward rate constants (3.8 ≤ k(f) ≤ 20 × 10(9) M(-1) s(-1)) remain unexplained. We characterized the diffusion-dependent aqueous (pH > 12) chemical equilibrium of the form (•)NO + O(2)(•-) = ONOO(-) with respect to its dependence on temperature, viscosity, and [ONOO(-)](eq) by determining [ONOO(-)](eq) and [(•)NO](eq). The equilibrium forward reaction rate constant (k(f)(eq)) has negative activation energy, in contrast to that found under irreversible conditions. In contradiction to the law of mass action, we demonstrate that the equilibrium constant depends on ONOO(-) concentration. Therefore, a wide range of k(f)(eq) values could be derived (7.5-21 × 10(9) M(-1) s(-1)). Of general interest, the variations in k(f) can thus be explained by its dependence on the distance between ONOO(-) particles (sites of generation of (•)NO and O(2)(•-)).

  12. Chemical composition of Lake Orta sediments

    Directory of Open Access Journals (Sweden)

    Monica BELTRAMI

    2001-08-01

    Full Text Available Lake Orta (18.2 km2, 1.3 km3, 143 m max. depth has been severely polluted since industrialisation of its watershed began in 1926, at which time the lake began to receive industrial effluents containing high concentrations of copper and ammonia. Chromium-, nickel-, and zinc-rich effluents from plating factories have also contributed to pollution levels, and pH -levels dropped below 4.0 as a result of the oxidation of ammonia to nitrates. More than 60 papers have documented the evolution of the chemical characteristics of both water and sediment, and the sudden decline of plankton, as well as benthos and fish. As a remedial action the lake was limed from May 1989 to June 1990 with 10,900 tons of CaCO3. The treatment was immediately effective in raising the pH and decreasing the metal concentrations in the water column, and plankton and fish communities quickly rebounded. However, the chemical characteristics of sediments were influenced by the liming to a much lesser extent. Since 900 tons of copper and the same amount of chromium were contained in the top 10 cm of sediment, it appears likely that the sediment could potentially act as a current and future source of these metals to the water column. This observation has resulted in the implementation of a vigorous monitoring regime to track the post-liming recovery of Lake Orta.

  13. Chemical kinetics and relaxation of non-equilibrium air plasma generated by energetic photon and electron beams

    International Nuclear Information System (INIS)

    Maulois, Melissa; Ribière, Maxime; Eichwald, Olivier; Yousfi, Mohammed; Azaïs, Bruno

    2016-01-01

    The comprehension of electromagnetic perturbations of electronic devices, due to air plasma-induced electromagnetic field, requires a thorough study on air plasma. In the aim to understand the phenomena at the origin of the formation of non-equilibrium air plasma, we simulate, using a volume average chemical kinetics model (0D model), the time evolution of a non-equilibrium air plasma generated by an energetic X-ray flash. The simulation is undertaken in synthetic air (80% N_2 and 20% O_2) at ambient temperature and atmospheric pressure. When the X-ray flash crosses the gas, non-relativistic Compton electrons (low energy) and a relativistic Compton electron beam (high energy) are simultaneously generated and interact with the gas. The considered chemical kinetics scheme involves 26 influent species (electrons, positive ions, negative ions, and neutral atoms and molecules in their ground or metastable excited states) reacting following 164 selected reactions. The kinetics model describing the plasma chemistry was coupled to the conservation equation of the electron mean energy, in order to calculate at each time step of the non-equilibrium plasma evolution, the coefficients of reactions involving electrons while the energy of the heavy species (positive and negative ions and neutral atoms and molecules) is assumed remaining close to ambient temperature. It has been shown that it is the relativistic Compton electron beam directly created by the X-ray flash which is mainly responsible for the non-equilibrium plasma formation. Indeed, the low energy electrons (i.e., the non-relativistic ones) directly ejected from molecules by Compton collisions contribute to less than 1% on the creation of electrons in the plasma. In our simulation conditions, a non-equilibrium plasma with a low electron mean energy close to 1 eV and a concentration of charged species close to 10"1"3" cm"−"3 is formed a few nanoseconds after the peak of X-ray flash intensity. 200 ns after the

  14. THE CHEMICAL COMPOSITION OF PRAESEPE (M44)

    Energy Technology Data Exchange (ETDEWEB)

    Boesgaard, Ann Merchant; Roper, Brian W.; Lum, Michael G., E-mail: boes@ifa.hawaii.edu, E-mail: brianwroper@gmail.com, E-mail: mikelum@ifa.hawaii.edu [Visiting astronomer, W. M. Keck Observatory jointly operated by the California Institute of Technology and the University of California. (United States)

    2013-09-20

    Star clusters have long been used to illuminate both stellar evolution and Galactic evolution. They also hold clues to the chemical and nucleosynthetic processes throughout the history of the Galaxy. We have taken high signal-to-noise (S/N), high-resolution spectra of 11 solar-type stars in the Praesepe open cluster to determine the chemical abundances of 16 elements: Li, C, O, Na, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Fe, Ni, Y, and Ba. We have determined Fe from Fe I and Fe II lines and find [Fe/H] = +0.12 ±0.04. We find that Li decreases with temperature due to increasing Li depletion in cooler stars; it matches the Li-temperature pattern found in the Hyades. The [C/Fe] and [O/Fe] abundances are below solar and lower than the field star samples due to the younger age of Praesepe (0.7 Gyr) than the field stars. The alpha-elements, Mg, Si, Ca, and Ti, have solar ratios with respect to Fe, and are also lower than the field star samples. The Fe-peak elements, Cr and Ni, track Fe and have solar values. The neutron capture element [Y/Fe] is found to be solar, but [Ba/Fe] is enhanced relative to solar and to the field stars. Three Praesepe giants were studied by Carrera and Pancino; they are apparently enhanced in Na, Mg, and Ba relative to the Praesepe dwarfs. The Na enhancement may indicate proton-capture nucleosynthesis in the Ne → Na cycling with dredge-up into the atmospheres of the red giants.

  15. Temporal cross-correlation asymmetry and departure from equilibrium in a bistable chemical system.

    Science.gov (United States)

    Bianca, C; Lemarchand, A

    2014-06-14

    This paper aims at determining sustained reaction fluxes in a nonlinear chemical system driven in a nonequilibrium steady state. The method relies on the computation of cross-correlation functions for the internal fluctuations of chemical species concentrations. By employing Langevin-type equations, we derive approximate analytical formulas for the cross-correlation functions associated with nonlinear dynamics. Kinetic Monte Carlo simulations of the chemical master equation are performed in order to check the validity of the Langevin equations for a bistable chemical system. The two approaches are found in excellent agreement, except for critical parameter values where the bifurcation between monostability and bistability occurs. From the theoretical point of view, the results imply that the behavior of cross-correlation functions cannot be exploited to measure sustained reaction fluxes in a specific nonlinear system without the prior knowledge of the associated chemical mechanism and the rate constants.

  16. Thermal non-equilibrium heat transfer in a porous cavity in the presence of bio-chemical heat source

    Directory of Open Access Journals (Sweden)

    Nazari Mohsen

    2015-01-01

    Full Text Available This paper is concerned with thermal non-equilibrium natural convection in a square cavity filled with a porous medium in the presence of a biomass which is transported in the cavity. The biomass can consume a secondary moving substrate. The physics of the presented problem is related to the analysis of heat and mass transfer in a composting process that controlled by internal heat generation. The intensity of the bio-heat source generated in the cavity is equal to the rate of consumption of the substrate by the biomass. It is assumed that the porous medium is homogeneous and isotropic. A two-field model that represents the fluid and solid phase temperature fields separately is used for energy equation. A simplified Monod model is introduced along with the governing equations to describe the consumption of the substrate by the biomass. In other word, the transient biochemical heat source which is dependent on a solute concentration is considered in the energy equations. Investigation of the biomass activity and bio-chemical heat generation in the case of thermal non-equilibrium assumption has not been considered in the literature and they are open research topics. The effects of thermal non-equilibrium model on heat transfer, flow pattern and biomass transfer are investigated. The effective parameters which have a direct impact on the generated bio-chemical heat source are also presented. The influences of the non-dimensional parameters such as fluid-to-solid conductivity ratio on the temperature distribution are presented.

  17. Chemical composition and microstructure of Bauhinia grains.

    Science.gov (United States)

    Amonsou, Eric O; Siwela, Muthulisi; Dlamini, Nomusa

    2014-09-01

    Bauhinia is a leguminous plant species found in almost every part of the world, including southern Africa. In this study, grain composition and protein body microstructure of two indigenous southern African Bauhinia species, B. galpinii and B. petersiana were determined. Protein (38 g/100 g) and fat (23 g/100 g) were the major constituents of Bauhinia. Bauhinia grains also contained substantial amounts of zinc (6 mg/100 g) and iron (3 mg/100 g) when compared to FAO/WHO standards. The parenchyma cells of Bauhinia showed spherical protein bodies with globoids inclusions and these were surrounded by lipids. However, the protein bodies of B. petersiana were smaller in size (7 ± 3 μm) than those of B. galpinii (13 ± 4 μm). The microstructure of protein bodies in Bauhinia is very similar to that of soya, suggesting that the processing technology developed for soya protein may be adopted for Bauhinia.

  18. Chemical Composition of Rain Water in Lebanon

    International Nuclear Information System (INIS)

    SLIM, K.; SAAD, Z.; GHADDAR, A.; NASREDDINE, M.; KATTAN, Z.

    2000-01-01

    Samples of rainfall water were collected from fifteen stations in Lebanon during the period between October 1999 and April 2000 (the rainy season in Lebanon). Nine of these stations are distributed along the urban coastal cities, from the north to the south. The remaining 6 stations which have different altitudes ranging fom 400 m to 1200 m high are distributed in the mountainous rural areas. The concentrations of major cations (H + ,Na + , Ca 2 +, Mg 2 + and NH + 4 ) and major anions (Cl - , NO - 3 , HCO - 3 and SO 2 - 4 are determined for the first time in Lebanon. It has been found that the rain water is not acidic, due to the presence of carbonate dust particles in the atmosphere, which arise from the natural carbonate rocks, especially predominance in the mountains and internal regions of Lebanon. The high predominance of Na + and Cl - in the coastal investigated stations, is attributed to marine aerosol spray. The concentrations of SO - 4 and NO - 3 are close to the concentrations expected in typical urban areas. The correlation between the concentration of chemical species confirms the influence of natural and anthropogenic sources. (author)

  19. Numerical Validation of Chemical Compositional Model for Wettability Alteration Processes

    Science.gov (United States)

    Bekbauov, Bakhbergen; Berdyshev, Abdumauvlen; Baishemirov, Zharasbek; Bau, Domenico

    2017-12-01

    Chemical compositional simulation of enhanced oil recovery and surfactant enhanced aquifer remediation processes is a complex task that involves solving dozens of equations for all grid blocks representing a reservoir. In the present work, we perform a numerical validation of the newly developed mathematical formulation which satisfies the conservation laws of mass and energy and allows applying a sequential solution approach to solve the governing equations separately and implicitly. Through its application to the numerical experiment using a wettability alteration model and comparisons with existing chemical compositional model's numerical results, the new model has proven to be practical, reliable and stable.

  20. Prebiotic Potential and Chemical Composition of Seven Culinary Spice Extracts

    OpenAIRE

    Lu, Qing‐Yi; Summanen, Paula H.; Lee, Ru‐Po; Huang, Jianjun; Henning, Susanne M.; Heber, David; Finegold, Sydney M.; Li, Zhaoping

    2017-01-01

    Abstract The objective of this study was to investigate prebiotic potential, chemical composition, and antioxidant capacity of spice extracts. Seven culinary spices including black pepper, cayenne pepper, cinnamon, ginger, Mediterranean oregano, rosemary, and turmeric were extracted with boiling water. Major chemical constituents were characterized by RP‐HPLC‐DAD method and antioxidant capacity was determined by measuring colorimetrically the extent to scavenge ABTS radical cations. Effects o...

  1. Numerical Verification Of Equilibrium Chemistry

    International Nuclear Information System (INIS)

    Piro, Markus; Lewis, Brent; Thompson, William T.; Simunovic, Srdjan; Besmann, Theodore M.

    2010-01-01

    A numerical tool is in an advanced state of development to compute the equilibrium compositions of phases and their proportions in multi-component systems of importance to the nuclear industry. The resulting software is being conceived for direct integration into large multi-physics fuel performance codes, particularly for providing boundary conditions in heat and mass transport modules. However, any numerical errors produced in equilibrium chemistry computations will be propagated in subsequent heat and mass transport calculations, thus falsely predicting nuclear fuel behaviour. The necessity for a reliable method to numerically verify chemical equilibrium computations is emphasized by the requirement to handle the very large number of elements necessary to capture the entire fission product inventory. A simple, reliable and comprehensive numerical verification method is presented which can be invoked by any equilibrium chemistry solver for quality assurance purposes.

  2. Microscopic Simulation and Macroscopic Modeling for Thermal and Chemical Non-Equilibrium

    Science.gov (United States)

    Liu, Yen; Panesi, Marco; Vinokur, Marcel; Clarke, Peter

    2013-01-01

    This paper deals with the accurate microscopic simulation and macroscopic modeling of extreme non-equilibrium phenomena, such as encountered during hypersonic entry into a planetary atmosphere. The state-to-state microscopic equations involving internal excitation, de-excitation, dissociation, and recombination of nitrogen molecules due to collisions with nitrogen atoms are solved time-accurately. Strategies to increase the numerical efficiency are discussed. The problem is then modeled using a few macroscopic variables. The model is based on reconstructions of the state distribution function using the maximum entropy principle. The internal energy space is subdivided into multiple groups in order to better describe the non-equilibrium gases. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients. The modeling is completely physics-based, and its accuracy depends only on the assumed expression of the state distribution function and the number of groups used. The model makes no assumption at the microscopic level, and all possible collisional and radiative processes are allowed. The model is applicable to both atoms and molecules and their ions. Several limiting cases are presented to show that the model recovers the classical twotemperature models if all states are in one group and the model reduces to the microscopic equations if each group contains only one state. Numerical examples and model validations are carried out for both the uniform and linear distributions. Results show that the original over nine thousand microscopic equations can be reduced to 2 macroscopic equations using 1 to 5 groups with excellent agreement. The computer time is decreased from 18 hours to less than 1 second.

  3. Capillary Condensation of Binary and Ternary Mixtures of n-Pentane-Isopentane-CO2 in Nanopores: An Experimental Study on the Effects of Composition and Equilibrium.

    Science.gov (United States)

    Barsotti, Elizabeth; Saraji, Soheil; Tan, Sugata P; Piri, Mohammad

    2018-02-06

    Confinement in nanopores can significantly impact the chemical and physical behavior of fluids. While some quantitative understanding is available for how pure fluids behave in nanopores, there is little such insight for mixtures. This study aims to shed light on how nanoporosity impacts the phase behavior and composition of confined mixtures through comparison of the effects of static and dynamic equilibrium on experimentally measured isotherms and chromatographic analysis of the experimental fluids. To this end, a novel gravimetric apparatus is introduced and validated. Unlike apparatuses that have been previously used to study the confinement-induced phase behavior of fluids, this apparatus employs a gravimetric technique capable of discerning phase transitions in a wide variety of nanoporous media under both static and dynamic conditions. The apparatus was successfully validated against data in the literature for pure carbon dioxide and n-pentane. Then, isotherms were generated for binary mixtures of carbon dioxide and n-pentane using static and flow-through methods. Finally, two ternary mixtures of carbon dioxide, n-pentane, and isopentane were measured using the static method. While the equilibrium time was found important for determination of confined phase transitions, flow rate in the dynamic method was not found to affect the confined phase behavior. For all measurements, the results indicate qualitative transferability of the bulk phase behavior to the confined fluid.

  4. Development of Bi-phase sodium-oxygen-hydrogen chemical equilibrium calculation program (BISHOP) using Gibbs free energy minimization method

    International Nuclear Information System (INIS)

    Okano, Yasushi

    1999-08-01

    In order to analyze the reaction heat and compounds due to sodium combustion, the multiphase chemical equilibrium calculation program for chemical reaction among sodium, oxygen and hydrogen is developed in this study. The developed numerical program is named BISHOP; which denotes Bi-Phase, Sodium - Oxygen - Hydrogen, Chemical Equilibrium Calculation Program'. Gibbs free energy minimization method is used because of the special merits that easily add and change chemical species, and generally deal many thermochemical reaction systems in addition to constant temperature and pressure one. Three new methods are developed for solving multi-phase sodium reaction system in this study. One is to construct equation system by simplifying phase, and the other is to expand the Gibbs free energy minimization method into multi-phase system, and the last is to establish the effective searching method for the minimum value. Chemical compounds by the combustion of sodium in the air are calculated using BISHOP. The Calculated temperature and moisture conditions where sodium-oxide and hydroxide are formed qualitatively agree with the experiments. Deformation of sodium hydride is calculated by the program. The estimated result of the relationship between the deformation temperature and pressure closely agree with the well known experimental equation of Roy and Rodgers. It is concluded that BISHOP can be used for evaluated the combustion and deformation behaviors of sodium and its compounds. Hydrogen formation condition of the dump-tank room at the sodium leak event of FBR is quantitatively evaluated by BISHOP. It can be concluded that to keep the temperature of dump-tank room lower is effective method to suppress the formation of hydrogen. In case of choosing the lower inflammability limit of 4.1 mol% as the hydrogen concentration criterion, formation reaction of sodium hydride from sodium and hydrogen is facilitated below the room temperature of 800 K, and concentration of hydrogen

  5. Non-invasive estimation of dissipation from non-equilibrium fluctuations in chemical reactions.

    Science.gov (United States)

    Muy, S; Kundu, A; Lacoste, D

    2013-09-28

    We show how to extract an estimate of the entropy production from a sufficiently long time series of stationary fluctuations of chemical reactions. This method, which is based on recent work on fluctuation theorems, is direct, non-invasive, does not require any knowledge about the underlying dynamics and is applicable even when only partial information is available. We apply it to simple stochastic models of chemical reactions involving a finite number of states, and for this case, we study how the estimate of dissipation is affected by the degree of coarse-graining present in the input data.

  6. Effects of chemical equilibrium on turbine engine performance for various fuels and combustor temperatures

    Science.gov (United States)

    Tran, Donald H.; Snyder, Christopher A.

    1992-01-01

    A study was performed to quantify the differences in turbine engine performance with and without the chemical dissociation effects for various fuel types over a range of combustor temperatures. Both turbojet and turbofan engines were studied with hydrocarbon fuels and cryogenic, nonhydrocarbon fuels. Results of the study indicate that accuracy of engine performance decreases when nonhydrocarbon fuels are used, especially at high temperatures where chemical dissociation becomes more significant. For instance, the deviation in net thrust for liquid hydrogen fuel can become as high as 20 percent at 4160 R. This study reveals that computer central processing unit (CPU) time increases significantly when dissociation effects are included in the cycle analysis.

  7. Calculation of liquid-liquid equilibrium of aqueous two-phase systems using a chemical-theory-based excess Gibbs energy model

    Directory of Open Access Journals (Sweden)

    Pessôa Filho P. A.

    2004-01-01

    Full Text Available Mixtures containing compounds that undergo hydrogen bonding show large deviations from ideal behavior. These deviations can be accounted for through chemical theory, according to which the formation of a hydrogen bond can be treated as a chemical reaction. This chemical equilibrium needs to be taken into account when applying stability criteria and carrying out phase equilibrium calculations. In this work, we illustrate the application of the stability criteria to establish the conditions under which a liquid-phase split may occur and the subsequent calculation of liquid-liquid equilibrium using a chemical-theory-modified Flory-Huggins equation to describe the non ideality of aqueous two-phase systems composed of poly(ethylene glycol and dextran. The model was found to be able to correlate ternary liquid-liquid diagrams reasonably well by simple adjustment of the polymer-polymer binary interaction parameter.

  8. Changes in chemical composition and bioassay assessment of ...

    African Journals Online (AJOL)

    Changes in chemical composition and bioassay assessment of nutritional potentials of almond fruit waste as an alternative feedstuff for livestock. ... AFW using day-old cockerels and considering performance parameters showed that treated AFW improved feed intake, body weight gain and feed conversion ratio even better ...

  9. Chemical Composition and Antifungal Properties of Essential Oil of ...

    African Journals Online (AJOL)

    Purpose: To evaluate the effect of the essential oil of Origanum vulgare Linnaeus (Lamiaceae) on the growth of Sporothrix schenckii and Sporothrix brasiliensis. Methods: The chemical composition of the essential oil was investigated by gas chromatography/flame ionization detector (GC-FID). The minimum inhibitory ...

  10. Predicting the Chemical composition of herbaceous legumes using ...

    African Journals Online (AJOL)

    Predicting the Chemical composition of herbaceous legumes using Near Infrared Reflectance Spectroscopy. J F Mupangwa, N Berardo, N T Ngongoni, J H Topps, H Hamudikuwanda, M Ordoardi. Abstract. (Journal of Applied Science in Southern Africa: 2000 6(2): 107-114). http://dx.doi.org/10.4314/jassa.v6i2.16844.

  11. Chemical composition and in vitro evaluation of the nutrient content ...

    African Journals Online (AJOL)

    Chemical composition and in vitro evaluation of the nutrient content of Panicum maximum-Moringa ... Journal Home > Vol 42, No 2 (2015) > ... Tannin concentrations in these diets were below the 6.00g/100g toxic level for small ruminants.

  12. Effect of maturity stage and processing on chemical composition, in ...

    African Journals Online (AJOL)

    Effect of maturity stage and processing on chemical composition, in vitro gas production and preference of Panicum maximum and Pennisetum purpureum. ... It is concluded that in order to optimize DM intake farmers should consider the type of grasses and their age at harvest particularly for Muturu. Pelleting improves ...

  13. Chemical composition and larvicidal activity of Zanthoxylum gilletii ...

    African Journals Online (AJOL)

    The essential oil was extracted by hydro-distillation, and its chemical compositions determined by gas chromatography mass spectrometry. The oil was dominated by sesquiterpenes and monoterpenes which accounted for 38.30 and 34.00%, respectively. The oil showed good activity against A. gambiae and recorded LC50 ...

  14. Chemical composition of essential oil of exudates of Dryobalanops ...

    African Journals Online (AJOL)

    Purpose: To identify the chemical composition of essential oil from the exudates of Dryobalanops aromatica from Malaysia. Methods: Exudate was collected from D. aromatica and subjected to fractional distillation to obtain essential oil. Gas chromatography-mass spectrometry (GC-MS) was used to characterize the ...

  15. Probabilistic thermo-chemical analysis of a pultruded composite rod

    DEFF Research Database (Denmark)

    Baran, Ismet; Tutum, Cem Celal; Hattel, Jesper Henri

    2012-01-01

    In the present study the deterministic thermo-chemical pultrusion simulation of a composite rod taken from the literature [7] is used as a validation case. The predicted centerline temperature and cure degree profiles of the rod match well with those in the literature [7]. Following the validation...

  16. The chemical composition of the effluent from Awassa Textile ...

    African Journals Online (AJOL)

    The chemical composition of the effluent from the Awassa textile factory was quantified and its effects on chlorophyll-a concentration and fish fry were examined. The effluent contained high concentrations of toxic heavy metals, and concentrations of about 70% of all the elements measured were higher (by 10 to 100 times) ...

  17. The influence of macronutrient deficiencies on chemical composition ...

    African Journals Online (AJOL)

    The influence of macronutrient deficiencies on chemical composition of dwarf green coconut (Cocu nucifera linn) seedling. ... Elimination of magnesium also leads to reduction in the concentration of chlorophyll. starch and sugar concentrations improved with nitrogen and potassium but decreased with were more ...

  18. Chemical Composition and Insecticidal Activity of the Essential Oil of ...

    African Journals Online (AJOL)

    Purpose: To investigate the chemical composition and insecticidal activity of the essential oil of the aerial parts of Ostericum grosseserratum against the maize weevil, Sitophilus zeamaisD. Methods: Steam distillation of the aerial parts of O. grosseserratum during the flowering stage was carried out using a Clavenger ...

  19. Chemical composition and toxicities of essential oil of Illicium ...

    African Journals Online (AJOL)

    The aim of this research was to determine the chemical composition and toxicities of essential oil derived from Illicium fargesii Finet et Gagnep fruits against the maize weevil (Sitophilus zeamais Motsch). Essential oil of I. fargesii fruits was obtained from hydrodistillation and was investigated by GC (Gas Chromatography) ...

  20. The chemical composition and industrial quality of Barite ...

    African Journals Online (AJOL)

    ... that the mineralization is of high industrial quality and compares favourably with the Azara barite deposits of the Benue Trough. The quality of the barite meets American Petroleum institute (API) requirements for use as drilling mud. KEYWORDS: Barite, mineralization, quality, chemical composition, southeastern Nigeria.

  1. Chemical composition and nutritive value of irrigated tall fescue ...

    African Journals Online (AJOL)

    Chemical composition and nutritive value of irrigated tall fescue pasture for dairy cows. TJ Dugmore, KP Walsh, Sally J. Morning, CI MacDonald. Abstract. No Abstract. Full Text: EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT · DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT · AJOL African Journals Online. HOW TO ...

  2. Carcass properties, chemical content and fatty acid composition of ...

    African Journals Online (AJOL)

    The aim of this study was to examine carcass properties and variability in chemical content and fatty acid composition in the musculus longissimus lumborum et thoracis (MLLT) of different genotypes of pigs. Of 36 male castrated animals used in the trial, 24 were from two strains of Mangalitsa pigs (12 Swallow - bellied ...

  3. Chemical compositions and antimicrobial activity of twig essential ...

    African Journals Online (AJOL)

    Aghomotsegin

    2016-03-09

    Mar 9, 2016 ... The chemical composition of twig essential oils of Xylopia malayana, Xylopia elliptica and Xylopia fusca ... Volatile constituents and bioactivity studies are available in the literature on Xylopia aethiopica (Issakou et al., 2014;. Sylvain et al, 2014; Vyry et al, 2014), Xylopia longifolia. (Fourier et al, 1993), ...

  4. Chemical composition of Opuntia ficus-indica (L.) fruit | Salim ...

    African Journals Online (AJOL)

    Chemical composition of pulp, skin and seeds of fruit of Opuntia ficus-indica was investigated. Results showed high amount of water in the pulp (84.14%) and skin (90.33%). Glucose and fructose (29 and 24%, respectively) in the pulp were greater than in the skin (14 and 2.29%, respectively), whereas saccharose was very ...

  5. Chemical Compositions of Soils in Parts of Edo State, Southwest ...

    African Journals Online (AJOL)

    MICHAEL HORSFALL

    www.bioline.org.br/ja. Chemical Compositions of Soils in Parts of Edo State, Southwest Nigeria and their ... the soil in agriculture and engineering (Imasuen et al. 1989b). Clay mineral ..... Unpublished Ph.D. Thesis, The. University of Western ...

  6. Chemical composition of essential oils of Eugenia caryophylla and ...

    African Journals Online (AJOL)

    Results: The essential oils obtained yielded of 5.9 for Eugenia caryophylla and 0.2% Mentha sp cf piperita respectively. The chemical composition was assigned by GC and GC/SM and showed that E. caryophylla was mainly composed of eugenol (80.0 %), E-caryophyllene (8.3%), and eugenol acetate (6.7%) while Mentha ...

  7. Antimicrobial properties and chemical compositions of the petroleum ...

    African Journals Online (AJOL)

    The study was designed to investigate the antimicrobial and chemical compositions of the petroleum ether extract of theaerial parts of Rauvolfia vomitoria. The aerial parts of the plant were air dried under shade, pounded using wooden mortar and pestle into coarse powder. The coarse powder was extracted in aSoxhlet ...

  8. Chemical equilibrium and reaction modeling of arsenic and selenium in soils

    Science.gov (United States)

    The chemical processes and soil factors that affect the concentrations of As and Se in soil solution were discussed. Both elements occur in two redox states differing in toxicity and reactivity. Methylation and volatilization reactions occur in soils and can act as detoxification pathways. Precip...

  9. Date fruit: chemical composition, nutritional and medicinal values, products.

    Science.gov (United States)

    Tang, Zhen-Xing; Shi, Lu-E; Aleid, Salah M

    2013-08-15

    Date fruit has served as a staple food in the Arab world for centuries. Worldwide production of date fruit has increased almost threefold over the last 40 years, reaching 7.68 million tons in 2010. Date fruit can provide many essential nutrients and potential health benefits to the consumer. Date fruit goes through four ripening stages named kimri, khalal, rutab and tamer. The main chemical components of date fruit include carbohydrates, dietary fibre, enzymes, protein, fat, minerals, vitamins, phenolic acids and carotenoids. The chemical composition of date fruit varies according to ripening stage, cultivar, growing environment, postharvest conditions, etc. The nutritional and medicinal activities of date fruit are related to its chemical composition. Many studies have shown that date fruit has antioxidant, antimutagenic, anti-inflammatory, gastroprotective, hepatoprotective, nephroprotective, anticancer and immunostimulant activities. Various date fruit-based products such as date syrup, date paste, date juice and their derived products are available. Date by-products can be used as raw materials for the production of value-added products such as organic acids, exopolysaccharides, antibiotics, date-flavoured probiotic-fermented dairy produce, bakery yeasts, etc. In this paper the chemical composition and nutritional and medicinal values of date fruit as well as date fruit-based products are reviewed. © 2013 Society of Chemical Industry.

  10. Description of the equilibrium conditions of chemical reactions in various solvents

    International Nuclear Information System (INIS)

    Roehl, H.

    1983-01-01

    Empirical knowledge is taken as the basis for establishing a method to predict the equilibrium conditions of reactions of macrocyclic polyethers and monovalent metal cations in various solvents. The reactions in the solvents under review can be well described by the donor number DN according to Gutmann, and by the parameters alpha and pi-asterisk for the H bonding donor and polarity/polarisability, respectively, using a three-parameter equation according to Kamlet/Taft. This applies to both protic and aprotic solvents. The calculations rely on data found in the literature and on own experimental results obtained by microcalorimetric examinations. The evaluation methods evolved for this purpose also allow, by means of additional dilution experiments, to convert the ''integral'', microcalorimetrically obtained complex stability constants, (i.e. those non-discriminating between different types of state such as ions or ion pairs) to the corresponding ''differentiating'' constants (referring to purely ionic quantities), and this applied to the various solvents used. The method does not use foreign ions and can thus also be applied to those cases for which the normal standardisation of reaction conditions published in the literature cannot be maintained (e.g. for reasons of solubility). In some cases it was possible to obtain additional information on the dissociation behaviour of the salts used, which revealed differently strong inclination to form higher aggregations in solution, as shown e.g. by the strong concentration dependence of the salt ion pair dissociation constants obtained. (orig./EF) [de

  11. A long-term variation of chemical composition in precipitation

    International Nuclear Information System (INIS)

    Yoshioka, Ryuma; Okimura, Takashi; Okumura, Takenobu

    1991-01-01

    Precipitation samples are collected at the six localities in the southwestern Japan weekly or monthly over a long period of time (1978-1989) in order to estimate chemical weathering rates and amount of weathered materials through chemical composition in natural waters. Major chemical composition is determined for the precipitation samples. Together with the data available in the literature, the following characteristics are recognized : 1) Most pH values fall in the narrow range of 4.4 to 5.4, 2) Systematic variations in pH values are observed among the precipitation samples of different geologic environments, 3) pH values become almost constant from 1984 to 1989, 4) NO 3 - concentrations gradually decrease to an almost constant value with time, and 5) ΔSO 4 2- concentrations gradually have a tendency to decrease from 1978 to 1985. The mechanism of phenomena described above is also presented. (author)

  12. Possibilities of application of perfect solution model to calculation of equilibrium composition of complex carbonitrides and their solubility in steels

    International Nuclear Information System (INIS)

    Gol'dshtejn, M.I.; Popov, V.V.; Cheremnykh, V.G.

    1980-01-01

    Using the Fe-Nb-V-C-N and Fe-Ti-V-C-N systems' low carbon steels, the earlier suggested model of perfect solid solutions has been experimentally researched. Also studied has been the feasibility to calculate the composition of carbonitrides in steels by the derived equations, that comprise, as parameters, products of respective compounds' solubility and coefficients of components interaction in iron-based solid solutions. A conclusion is drawn that perfect solutions models may be used adequately for complex carbonitrides like Nbsub(p)Vsub(1-p)Csub(q)Nsub(1-q) and Tisub(p)Vsub(1-p)Csub(q)Nsub(1-q) during the calculations of their equilibrium composition and solubility in steels

  13. New mechanical chemical equilibrium in the copper-zinc alloys obtained by mechanical alloying

    International Nuclear Information System (INIS)

    Dianez, M.J; Criado, J.M; Donoso, E; Diaz, G

    2006-01-01

    A series of copper zinc alloys have been synthesized in the entire composition range Cu10Zn to Cu70Zn respectively, by mechanical alloying at room temperature in a planetary high-energy mill. A mechanism is proposed for the mechanical alloying reaction of the copper and zinc. It is made clear that the mechanical treatment considerably extends the range of composition of the α phase up to a content of 41% zinc, instead of the 36% accepted by the conventional phase diagrams. Exact determinations of the phase α reticular parameter were carried out as a function of its composition which can be used to determine the zinc content of the brass α. The results show that a brass phase α may be obtained containing 49% zinc in samples that include a mixture of phases α and β' after reaching stationary state as a function of the milling time. The stability field of phases β' and γ also displace noticeably higher values than those expected from the conventional binary Cu-Zn diagram. This behavior has been explained as a function of the nanometric texture generated by the milling (CW)

  14. Influence of turbulent fluctuations on non-equilibrium chemical reactions in the flow

    Science.gov (United States)

    Molchanov, A. M.; Yanyshev, D. S.; Bykov, L. V.

    2017-11-01

    In chemically nonequilibrium flows the problem of calculation of sources (formation rates) in equations for chemical species is of utter importance. Formation rate of each component is a non-linear function of mixture density, temperature and concentration of species. Thus the suggestion that the mean rate may be determined via mean values of the flow parameters could lead to significant errors. One of the most accurate approaches here is utilization of probability density function (PDF). In this paper the method for constructing such PDFs is developed. The developed model was verified by comparison with the experimental data. On the example of supersonic combustion it was shown that while the overall effect on the averaged flow field is often negligible, the point of ignition can be considerably shifted up the flow.

  15. A coupled implicit method for chemical non-equilibrium flows at all speeds

    Science.gov (United States)

    Shuen, Jian-Shun; Chen, Kuo-Huey; Choi, Yunho

    1993-01-01

    The present time-accurate coupled-solution procedure addresses the chemical nonequilibrium Navier-Stokes equations over a wide Mach-number range uses, in conjunction with the strong conservation form of the governing equations, five unknown primitive variables. The numerical tests undertaken address steady convergent-divergent nozzle flows with air dissociation/recombination, dump combustor flows with n-pentane/air chemistry, and unsteady nonreacting cavity flows.

  16. Equilibrium approach towards water resource management and pollution control in coal chemical industrial park.

    Science.gov (United States)

    Xu, Jiuping; Hou, Shuhua; Xie, Heping; Lv, Chengwei; Yao, Liming

    2018-08-01

    In this study, an integrated water and waste load allocation model is proposed to assist decision makers in better understanding the trade-offs between economic growth, resource utilization, and environmental protection of coal chemical industries which characteristically have high water consumption and pollution. In the decision framework, decision makers in a same park, each of whom have different goals and preferences, work together to seek a collective benefit. Similar to a Stackelberg-Nash game, the proposed approach illuminates the decision making interrelationships and involves in the conflict coordination between the park authority and the individual coal chemical company stockholders. In the proposed method, to response to climate change and other uncertainties, a risk assessment tool, Conditional Value-at-Risk (CVaR) and uncertainties through reflecting parameters and coefficients using probability and fuzzy set theory are integrated in the modeling process. Then a case study from Yuheng coal chemical park is presented to demonstrate the practicality and efficiency of the optimization model. To reasonable search the potential consequences of different responses to water and waste load allocation strategies, a number of scenario results considering environmental uncertainty and decision maker' attitudes are examined to explore the tradeoffs between economic development and environmental protection and decision makers' objectives. The results are helpful for decision/police makers to adjust current strategies adapting for current changes. Based on the scenario analyses and discussion, some propositions and operational policies are given and sensitive adaptation strategies are presented to support the efficient, balanced and sustainable development of coal chemical industrial parks. Copyright © 2018 Elsevier Ltd. All rights reserved.

  17. Pb(II) adsorption by a novel activated carbon - alginate composite material. A kinetic and equilibrium study.

    Science.gov (United States)

    Cataldo, Salvatore; Gianguzza, Antonio; Milea, Demetrio; Muratore, Nicola; Pettignano, Alberto

    2016-11-01

    The adsorption capacity of an activated carbon - calcium alginate composite material (ACAA-Ca) has been tested with the aim of developing a new and more efficient adsorbent material to remove Pb(II) ion from aqueous solution. The study was carried out at pH=5, in NaCl medium and in the ionic strength range 0.1-0.75molL -1 . Differential Pulse Anodic Stripping Voltammetry (DP-ASV) technique was used to check the amount of Pb(II) ion removed during kinetic and equilibrium experiments. Different kinetic (pseudo first order, pseudo second order and Vermuelen) and equilibrium (Langmuir and Freundlich) models were used to fit experimental data, and were statistically compared. Calcium alginate (AA-Ca) improves the adsorption capacity (q m ) of active carbon (AC) in the ACAA-Ca adsorbent material (e.g., q m =15.7 and 10.5mgg -1 at I=0.25molL -1 , for ACAA-Ca and AC, respectively). SEM-EDX and thermogravimetric (TGA) measurements were carried out in order to characterize the composite material. The results of the speciation study on the Pb(II) solution and of the characterization of the ACAA-Ca and of the pristine AA-Ca and AC were evaluated in order to explain the specific contribution of AC and AA-Ca to the adsorption of the metal ion. Copyright © 2016 Elsevier B.V. All rights reserved.

  18. Paper spray mass spectrometry applied in the monitoring of a chemical system in dynamic chemical equilibrium: the redox process of methylene blue.

    Science.gov (United States)

    de Paula, Camila Cristina Almeida; Valadares, Alberto; Jurisch, Marina; Piccin, Evandro; Augusti, Rodinei

    2016-05-15

    The monitoring of chemical systems in dynamic equilibrium is not an easy task. This is due to the high rate at which the system returns to equilibrium after being perturbed, which hampers the possibility of following the aftereffects of the disturbance. In this context, it is necessary to use a fast analytical technique that requires no (or minimal) sample preparation, and which is capable of monitoring the species constituting the system in equilibrium. Paper spray ionization mass spectrometry (PS-MS), a recently introduced ambient ionization technique, has such characteristics and hence was chosen for monitoring a model system: the redox process of methylene blue. The model system evaluated herein was composed of three cationic species of methylene blue (MB), which coexist in a dynamic redox system: (1) [MB](+) of m/z 284 (cationic MB); (2) [MB + H + e](+•) of m/z 285 (the protonated form of a transient species resulting from the reduction of [MB](+) ); (3) [MB + 2H + 2e](+) or [leuco-MB + H](+) of m/z 286 (the protonated leuco form of MB). Aliquots of a MB solution were collected before and after the addition of a reducing agent (metallic zinc) and directly analyzed by PS-MS for identification of the predominant cationic species at different conditions. The mass spectra revealed that before the addition of the reducing agent the ion of m/z 284 (cationic MB) is the unique species. Upon the addition of the reducing agent and acid, however, the solution continuously undergo discoloration while reduced species derived directly from cationic MB (m/z 285 and 286) are detected in the mass spectra with increasing intensities. Fragmentation patterns obtained for each ionic species, i.e. [MB](+) , [MB + H + e](+•) and [leuco-MB + H](+) , shown to be consistent with the proposed structures. The PS-MS technique proved to be suitable for an in situ and 'near' real-time analysis of the dynamic equilibrium involving the redox of MB in aqueous medium. The data clearly

  19. Numerical analysis of the air chemical non-equilibrium effect in combustion for a semi-sphere with opposing jet

    Science.gov (United States)

    Zhao, Fa-Ming; Wang, Jiang-Feng; Li, Long-Fei

    2018-05-01

    The air chemical non-equilibrium effect (ACNEE) on hydrogen-air combustion flow fields at Mach number of 10 is numerically analyzed for a semi-sphere with a sonic opposing-hydrogen jet. The 2D axisymmetric multi-components N-S equations are solved by using the central scheme with artificial dissipation and the S-A turbulence model. Numerical results show that as compared to the result without ACNEE, the ACNEE has little influence on the structure of flow field, but has a considerable impact on fluid characteristics which reduces the maximum value of mass fraction of water in the flow field and increases the maximum value of mass fraction of water on solid surface, as well as the maximum surface temperature.

  20. Students misconceptions on chemical equilibrium and their consequences to biochemistry learning

    Directory of Open Access Journals (Sweden)

    E. Montagna

    2011-04-01

    Full Text Available It is well documented that misconceptions onchemical equilibrium (CE are widespread among students in  higher education. Nevertheless CE concept is critical for biochemistry topics development such as buffer solutions, enzymekinetics, allosteric enzymes, metabolic networks, among others. In the present work weperformed tests in order to diagnose howstudents use the concepts of CE acquired inother courses. We tested high school andundergraduate students from two courses intwo institutions, in four moments of their course: a. freshmen; b. after basic general chemistry courses; c. along the biochemistrycourse and d. after physical chemistry courses. The tests dealt with: 1. tasks containing current terms, keywords and concepts about CE; 2. tests that exclusively use symbolic representations of CE and 3. application of elementary concepts of CE in biochemistry. The resultsshow that among thestudents: 1. more than 95% correctly answer questions of group1; 2. more than 50% fail in questions of group 2, and; 3. morethan 50% fail in questions of the group 3. We conclude that students solve tests  on CE without really understand the concepts involved; consequently studentsare unable to work CE concepts without mathematical tools or conventional formulas.Finally, the results show that students are restricted to use CE concept only in the context in which it was learned and this certainly impairs the significant learning of the forthcoming biochemical contents.

  1. Detection of interstellar DNC - Difficulties of chemical equilibrium hypothesis for enrichment

    Science.gov (United States)

    Godfrey, P. D.; Brown, R. D.; Gunn, H. I.; Blackman, G. L.; Storey, J. W. V.

    1977-01-01

    The J = 1-0 transition of DNC at 76.3058 GHz has been observed in emission in NGC 2264. Comparison with previous observations of HN(C-13) indicates that deuterium is enriched in DNC similarly to the enrichment reported for DCO(+) in this source. The DNC/HNC ratio is estimated to be about 1/24. The results cannot readily be interpreted in terms of chemical equilibria relating to the formation of DNC. It is suggested that the explanation must be sought in isotope effects on rates of formation of interstellar molecules.

  2. Quantum Chemical Prediction of Equilibrium Acidities of Ureas, Deltamides, Squaramides, and Croconamides.

    Science.gov (United States)

    Ho, Junming; Zwicker, Vincent E; Yuen, Karen K Y; Jolliffe, Katrina A

    2017-10-06

    Robust quantum chemical methods are employed to predict the pK a 's of several families of dual hydrogen-bonding organocatalysts/anion receptors, including deltamides and croconamides as well as their thio derivatives. The average accuracy of these predictions is ∼1 pK a unit and allows for a comparison of the acidity between classes of receptors and for quantitative studies of substituent effects. These computational insights further explain the relationship between pK a and chloride anion affinity of these receptors that will be important for designing future anion receptors and organocatalysts.

  3. The effect of natural weathering on the chemical and isotopic composition of biotites

    International Nuclear Information System (INIS)

    Clauer, N.; Bonnot-Courtois, C.

    1982-01-01

    The effect of progressive natural weathering on the isotopic (Rb-Sr, K-Ar, deltaD, delta 18 O) and chemical (REE, H 2 O + ) compositions of biotite has been studied on a suite of migmatitic biotites from the Chad Republic. During the early stages of weathering the Rb-Sr system is strongly affected, the hydrogen and oxygen isotope compositions change markedly, the minerals are depleted in light REE, the water content increases by a factor of two, and the K-Ar system is relatively little disturbed. During intensive weathering the K-Ar system is more strongly disturbed than the Rb-Sr system. Most of the isotopic and chemical modifications take place under nonequilibrium conditions and occur before newly formed kaolinite and/or smectite can be detected. These observations suggest that (a) 'protominerals' may form within the biotite structure during the initial period of weathering, and (b) only when chemical equilibrium is approached in the weathering profile are new minerals able to form. (author)

  4. Determination of equilibrium fuel composition for fast reactor in closed fuel cycle

    Directory of Open Access Journals (Sweden)

    Ternovykha Mikhail

    2017-01-01

    Full Text Available Technique of evaluation of multiplying and reactivity characteristics of fast reactor operating in the mode of multiple refueling is presented. We describe the calculation model of the vertical section of the reactor. Calculation validations of the possibility of correct application of methods and models are given. Results on the isotopic composition, mass feed, and changes in the reactivity of the reactor in closed fuel cycle are obtained. Recommendations for choosing perspective fuel compositions for further research are proposed.

  5. Chemical Composition and Antimicrobial Activity of Royal Jelly - Review

    Directory of Open Access Journals (Sweden)

    Lavinia Ioana Bărnuţiu

    2011-10-01

    Full Text Available The present paper presents the literature data regarding the chemical composition and antimicrobial activity of RoyalJelly. Royal Jelly is a secretion from the hypofaringeal glands of worker bees which serves as a food for queen beeand to the growing up larvae. Having biological properties already proven, Royal Jelly has considerable commercialappeal and is today used in many sectors (pharmaceutical, food industries and cosmetic products. Thephysicochemical composition of pure royal jelly are analyzed by determining moisture, ash, lipids, proteins,vitamins,aminoacids, carbohydrates, 10-HDA; RJ is the key substance in the antimicrobial function of the system Apismellifera. The intact Royal Jelly exhibited the highest antibacterial activity.

  6. NNEPEQ: Chemical equilibrium version of the Navy/NASA Engine Program

    Science.gov (United States)

    Fishbach, Laurence H.; Gordon, Sanford

    1988-01-01

    The Navy NASA Engine Program, NNEP, currently is in use at a large number of government agencies, commercial companies and universities. This computer code has bee used extensively to calculate the design and off-design (matched) performance of a broad range of turbine engines, ranging from subsonic turboprops to variable cycle engines for supersonic transports. Recently, there has been increased interest in applications for which NNEP was not capable of simulating, namely, high Mach applications, alternate fuels including cryogenics, and cycles such as the gas generator air-turbo-rocker (ATR). In addition, there is interest in cycles employing ejectors such as for military fighters. New engine component models had to be created for incorporation into NNEP, and it was found necessary to include chemical dissociation effects of high temperature gases. The incorporation of these extended capabilities into NNEP is discussed and some of the effects of these changes are illustrated.

  7. NNEPEQ - Chemical equilibrium version of the Navy/NASA Engine Program

    Science.gov (United States)

    Fishbach, L. H.; Gordon, S.

    1989-01-01

    The Navy NASA Engine Program, NNEP, currently is in use at a large number of government agencies, commercial companies and universities. This computer code has been used extensively to calculate the design and off-design (matched) performance of a broad range of turbine engines, ranging from subsonic turboprops to variable cycle engines for supersonic transports. Recently, there has been increased interest in applications for which NNEP was not capable of simulating, namely, high Mach applications, alternate fuels including cryogenics, and cycles such as the gas generator air-turbo-rocker (ATR). In addition, there is interest in cycles employing ejectors such as for military fighters. New engine component models had to be created for incorporation into NNEP, and it was found necessary to include chemical dissociation effects of high temperature gases. The incorporation of these extended capabilities into NNEP is discussed and some of the effects of these changes are illustrated.

  8. Can sonography define the chemical composition of gall stones

    International Nuclear Information System (INIS)

    Frentzel-Beyme, B.; Faehndrich, R.; Arnan-Thiele, B.

    1983-01-01

    Eight sonographic patterns caused by gall stones are described. In an attempt to explain these different appearances, 62 stones were analysed chemically and physically. The chemical composition of the stones did not correlate with their sonographic pattern. Cholesterol stones cannot be recognised as such by sonography. The formation of an acoustic shadow depends largely on the position of the stone within the acoustic beam. It therefore follows that the examination must be done by keeping the focal plane of the transducer in proper relationship to the stone. (orig.) [de

  9. Pressure vessel steels: influence of chemical composition on irradiation sensitivity

    International Nuclear Information System (INIS)

    Ghoniem, M.M.; Hammad, F.H.

    1998-01-01

    Neutron irradiation of the steels used in the construction of the nuclear reactor pressure vessels can lead to the embrittlement of these materials, increasing the ductile-to-brittle transition temperature and decreasing the fracture energy, which can limit the plant life. The knowledge of irradiation embrittlement and the means for minimizing such degradation is therefore important in the field of assuring the safety of the nuclear power plants. Irradiation embrittlement is quite a complex process. It involves many variables. The most important of these are irradiation temperature, neutron fluence (neutron dose), neutron flux (neutron dose rate), and chemical composition of the irradiated material. This paper is concerned with the effect of chemical composition, the role of residual and alloying elements in the irradiation embrittlement of nuclear reactor pressure vessel steels in light water reactors. It presents a critical review for the published work in this field through the last 25 years

  10. Treatment of chemical waste piassava for application in polymeric composites

    International Nuclear Information System (INIS)

    Miranda, C.S.; Fiuza, R.P.; Guimaraes, D.H.; Carvalho, G.G.P.; Carvalho, R.F.; Jose, N.M.

    2010-01-01

    Piassava fibers were investigated with the aim of adding new business value. The surface of the fibers were treated with NaOH and H 2 SO 4 for 1 h at room temperature. The samples were characterized by FTIR, TGA, DSC, chemical composition, XRD, SEM and tensile tests. The micrographs of the fibers showed that treatment with NaOH cleaned the fiber surface of a large amount of impurities and cause fibrillation. Chemical analysis, using the Van Soest method, showed that the palm fiber is a fiber rich in lignin, as evidenced by their brown color and with alkali treatment there was partial removal of hemicellulose and lignin, increasing the crystallinity index of the fiber, observed by XRD. The acid treatment caused no significant changes in the properties of the fiber. Therefore, the mercerisation was efficient in the fiber of palm fiber, improving their properties, enabling thus their use as reinforcement in polymer composites. (author)

  11. Chemical Composition and Bioactive Compounds of Some Wild Edible Mushrooms

    Directory of Open Access Journals (Sweden)

    Melinda NAGY

    2017-05-01

    Full Text Available Over the last decades, the consumption of mushrooms has significantly increased due to the scientific evidence of their ability to help the organism in the combat and prevention of several diseases (Kalac, 2009. Fruiting bodies of mushrooms are consumed as a delicacy for their texture and flavour, but also for their nutritional properties that makes them even more attractable (Heleno S. 2015. In this paper data were collected from several scientific studies with the aim to characterize the chemical composition and content of bioactive compounds of various mushrooms species: Agaricus bisporus, Boletus edulis, Cantharellus cibarius, Pleurotus ostreatus, Lactarius piperatus. The chemical composition of 5 wild edible studied mushrooms, including moisture, ash, total carbohydrates, total sugars, crude fat, crude protein and energy were determined according to AOAC procedures.

  12. Chemical Composition of Defatted Cottonseed and Soy Meal Products

    Science.gov (United States)

    He, Zhongqi; Zhang, Hailin; Olk, Dan C.

    2015-01-01

    Chemical composition is critical information for product quality and exploration of new use. Hence defatted cottonseed meals from both glanded (with gossypol) and glandless (without gossypol) cotton seeds were separated into water soluble and insoluble fractions, or water soluble, alkali soluble as well as total protein isolates. The contents of gossypol, total protein and amino acids, fiber and carbohydrates, and selected macro and trace elements in these products were determined and compared with each other and with those of soy meal products. Data reported in this work improved our understanding on the chemical composition of different cottonseed meal products that is helpful for more economical utilization of these products. These data would also provide a basic reference for product standards and quality control when the production of the cottonseed meal products comes to pilot and industrial scales. PMID:26079931

  13. Chemical potential pinning due to equilibrium electron transfer at metal/C{sub 60}-doped polymer interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Heller, C.M.; Campbell, I.H.; Smith, D.L. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Barashkov, N.N.; Ferraris, J.P. [The University of Texas at Dallas, Richardson, Texas 75080 (United States)

    1997-04-01

    We report electroabsorption measurements of the built-in electrostatic potential in metal/C{sub 60}-doped polymer/metal structures to investigate chemical potential pinning due to equilibrium electron transfer from a metal contact to the electron acceptor energy level of C{sub 60} molecules in the polymer film. The built-in potentials of a series of structures employing thin films of both undoped and C{sub 60}-doped poly[2-methoxy, 5-(2{sup {prime}}-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were measured. For undoped MEH-PPV, which has an energy gap of about 2.4 eV, the maximum built-in potential is about 2.1 eV, whereas for C{sub 60}-doped MEH-PPV the maximum built-in potential decreases to 1.5 eV. Electron transfer to the C{sub 60} molecules close to the metal interface pins the chemical potential of the metal contact near the electron acceptor energy level of C{sub 60} and decreases the built-in potential of the structure. From the systematic dependence of the built-in potential on the metal work function we find that the electron acceptor energy level of C{sub 60} in MEH-PPV is about 1.7 eV above the hole polaron energy level of MEH-PPV. {copyright} {ital 1997 American Institute of Physics.}

  14. Chemical Composition of Essential Oil from Marrubium Vulgare L. Leaves

    OpenAIRE

    Bayir, Burcu; Gündüz, Hatice; Usta, Tuba; Şahin, Esma; Özdemir, Zeynep; Kayır, Ömer; Sen, Özkan; Akşit, Hüseyin; Elmastaş, Mahfuz; Erenler, Ramazan

    2014-01-01

    – The essential oils are significant for pharmaceutical, food and cosmetic industries. Marrubium vulgare L. has been used as a traditional medicine to treat the various illnesses. The chemical composition of the essential oil from leaves of Marrubium vulgare L.was obtained by steam distillation using the Clevenger apparatus. The oil was analyzed by gas chromatography and mass spectrometry (GC-MS). The main constituent of the oil was α-pinene (28.85%)

  15. Chemical composition and mineral elements of edible insects (at ...

    African Journals Online (AJOL)

    The Chemical Composition and Mineral Elements of two edible insects' larvae and termite soldiers were assayed. Their ash content were between 1.01% and 7.50%. The legless larva (LS) had 28.52% fat, while the solider ant had 7.14% and the Legged larva (LG) had 1.50%. The white ant (SA) had 15.61% protein while ...

  16. Particle size distribution and physico-chemical composition of clay.

    African Journals Online (AJOL)

    HP USER

    <300µm, <106µm, <63µm and <44µm respectively. There was no remarkable difference in silica (SiO2) as particle fractions reduced from <. 300µm - < 106µm - < 63µm but an observed. Table 1.0 Chemical composition of crude clay. Component wt (%). SiO2. 38.48. Al2O3. 12.46. Fe2O3. 6.18. TiO2. 1.85. MgO. 14.67. CaO.

  17. Chemical composition of silica-based biocidal modifier

    Directory of Open Access Journals (Sweden)

    Grishina Anna Nikolaevna

    2016-11-01

    Full Text Available Increase of the amount of fungi spores and micotixines causes the increase in the number of different diseases. Because of this, ensuring the biological safety in buildings is becoming more and more important today. The preferred way to guarantee the biological safety of a building is to employ modern building materials that prevent the settlement of the fungi colonies on the inner surfaces of walls. Such building materials can be produced using novel biocidal modifiers that allow controlling the number of microorganisms on the surface and in the bulk of a composite construction. The precipitation product of zinc hydrosilicates and sodium sulfate is one of the mentioned modifiers. Till now, the exact chemical composition of such precipitation product is controversial; it is obvious, though, that the efficacy of the biocidal modifier is mostly determined by the type of the copper compounds. In the present work an integrated approach is used for the investigation of the chemical composition of the biocidal modifier. Such an approach consists in the examination of the modifier’s composition by means of different, yet complementary, research methods: X-ray diffraction, infrared spectroscopy and DTA. It is shown that the chemical composition of the modifier mainly depends on the amount of precipitant. X-ray diffraction reveals that the major part of the modifier is represented by amorphous phase. Along with the increase of the precipitant’s amount the crystalline phase Zn4SO4(OH6•xH2O formation takes place. Such a crystalline phase is not appropriate as a component of the biocidal modifier. Another two methods - DTA and IR spectroscopy - reveal that the amorphous phase consists essentially of zinc hydrosilicates.

  18. Analysis of chemical equilibrium of silicon-substituted fluorescein and its application to develop a scaffold for red fluorescent probes.

    Science.gov (United States)

    Hirabayashi, Kazuhisa; Hanaoka, Kenjiro; Takayanagi, Toshio; Toki, Yuko; Egawa, Takahiro; Kamiya, Mako; Komatsu, Toru; Ueno, Tasuku; Terai, Takuya; Yoshida, Kengo; Uchiyama, Masanobu; Nagano, Tetsuo; Urano, Yasuteru

    2015-09-01

    Fluorescein is a representative green fluorophore that has been widely used as a scaffold of practically useful green fluorescent probes. Here, we report synthesis and characterization of a silicon-substituted fluorescein, i.e., 2-COOH TokyoMagenta (2-COOH TM), which is a fluorescein analogue in which the O atom at the 10' position of the xanthene moiety of fluorescein is replaced with a Si atom. This fluorescein analogue forms a spirolactone ring via intramolecular nucleophilic attack of the carboxylic group in a pH-dependent manner. Consequently, 2-COOH TM exhibits characteristic large pH-dependent absorption and fluorescence spectral changes: (1) 2-COOH TM is colorless at acidic pH, whereas fluorescein retains observable absorption and fluorescence even at acidic pH, and the absorption maximum is also shifted; (2) the absorption spectral change occurs above pH 7.0 for 2-COOH TM and below pH 7.0 for fluorescein; (3) 2-COOH TM shows a much sharper pH response than fluorescein because of its pKa inversion, i.e., pKa1 > pKa2. These features are also different from those of a compound without the carboxylic group, 2-Me TokyoMagenta (2-Me TM). Analysis of the chemical equilibrium between pH 3.0 and 11.0 disclosed that 2-COOH TM favors the colorless and nonfluorescent lactone form, compared with fluorescein. Substitution of Cl atoms at the 4' and 5' positions of the xanthene moiety of 2-COOH TM to obtain 2-COOH DCTM shifted the equilibrium so that the new derivative exists predominantly in the strongly fluorescent open form at physiological pH (pH 7.4). To demonstrate the practical utility of 2-COOH DCTM as a novel scaffold for red fluorescent probes, we employed it to develop a probe for β-galactosidase.

  19. The Effect of Composition on Spinel Crystals Equilibrium in Low-Silica High-Level Waste Glasses

    International Nuclear Information System (INIS)

    Jiricka, Milos; Hrma, Pavel R.; Vienna, John D.

    2003-01-01

    The liquidus temperature (TL) and the equilibrium mass fraction of spinel were measured in the regions of low-silica (less than 42 mass% SiO2) high-level waste borosilicate glasses within the spinel primary phase field as functions of glass composition. The components that varied, one at a time, were Al2O3, B2O3, Cr2O3, Fe2O3, Li2O, MnO, Na2O, NiO, SiO2, and ZrO2. The effects of Al2O3, B2O3, Fe2O3, NiO, SiO2, and ZrO2 on the TL in this region and in glasses with 42 to 56 mass% SiO2 were similar. However, in the low-silica region, Cr2O3 increased the TL substantially less, and Li2O and Na2O decreased the TL significantly less than in the region with 42 to 56 mass% SiO2. The effect of MnO on the TL of the higher SiO2 glasses is not yet understood with sufficient accuracy. The temperature at which the equilibrium mass fraction of spinel was 1 mass% was 25C to 64C below the TL

  20. Preliminary study of chemical compositional data from Amazon ceramics

    International Nuclear Information System (INIS)

    Toyota, Rosimeiri G.; Munita, Casimiro S.; Luz, Fabio A.; Neves, Eduardo G.; Oliveira, Paulo M.S.

    2005-01-01

    Eighty seven ceramic samples from Acutuba, Lago Grande and Osvaldo archaeological sites located in the confluence of the rivers Negro and Solimoes were submitted to chemical analysis using instrumental neutron activation analysis to determine As, Ba, Ce, Co, Cr, Cs, Eu, Fe, Hf, K, La, Lu, Rb, Na, Nd, Sb, Sc, Sm, Ta, Tb, Th, Yb, Zn, and U. The database were studied using the Mahalanobis distance, and discriminant analysis. The results showed that the ceramics of each site differ from each other in chemical composition and that they form three different groups. Chemical classification of the ceramics suggests that vessels were made locally, as only ceramics from the same area show homogeneity of data. (author)

  1. The technique for calculation of equilibrium in heterogeneous systems of the InP-GaP-HCl type

    International Nuclear Information System (INIS)

    Voronin, V.A.; Prokhorov, V.A.; Goliusov, V.A.; Chuchmarev, S.K.

    1983-01-01

    Technique for calculation of equilibrium in heterogeneous systems based on A 1 3 B 5 -A 2 3 B 5 solid solutions implying the use of structural-topological models of chemical equilibrium in the investigated systems, is developed. Chemical equilibrium in the InP-GaP-HCl systems is analyzed by means of the suggested technique and the equilibrium composition of the gas phase is calculated

  2. Determination of equilibrium phase composition in the Hg-HgTe-CdTe system by ''dew point'' method

    International Nuclear Information System (INIS)

    Vanyukov, A.V.; Krotov, I.I.; Ermakov, A.I.

    1978-01-01

    Using the ''dew point'' method a study has been made of the equilibrium composition of the solid and liquid phases in the Hg-HgTe-CdTe system at 404, 435 and 454 deg C. It has been pointed out that crystallization of cadmium-rich solid solutions of Cdsub(x)Hgsub(1-x) Te takes place from a liquid phase with a much higher concentration of Hg. The activity of Hg in the liquid phase increases along the liquidus isotherm in the direction from section Hg-HgTe to section HgCdTe in accordance with the increase of its concentration. An increase in activity of Hg in the solid phase of Cdsub(x)Hgsub(1-x)Te has been noted with the reduction of its concentration

  3. Chemical Composition Measurements of LAWA44 Glass Samples

    Energy Technology Data Exchange (ETDEWEB)

    Fox, K. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Edwards, T. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Riley, W. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-11-15

    DOE is building the Hanford Tank Waste Treatment and Immobilization Plant (WTP) at the Hanford Site in Washington to remediate 55 million gallons of radioactive waste that is temporarily stored in 177 underground tanks. Both low-activity and high-level wastes will then be vitrified into borosilicate glass using Joule-heated ceramic melters. Efforts are being made to increase the loading of Hanford tank wastes in the glass. One area of work is enhancing waste glass composition/property models and broadening the compositional regions over which those models are applicable. In this report, the Savannah River National Laboratory provides chemical analysis results for several samples of a simulated low-activity waste glass, LAWA44, provided by the Pacific Northwest National Laboratory as part of an ongoing development task. The measured chemical composition data are reported and compared with the targeted values for each component for each glass. A detailed review showed no indications of errors in the preparation or measurement of the study glasses. All of the measured sums of oxides for the study glasses fell within the interval of 97.9 to 102.6 wt %, indicating acceptable recovery of the glass components. Comparisons of the targeted and measured chemical compositions showed that the measured values for the glasses met the targeted concentrations within 10% for those components present at more than 5 wt %. It was noted that the measured B2O3 concentrations are somewhat above the targeted values for the study glasses. No obvious trends were observed with regard to the multiple melting steps used to prepare the study glasses, indicating that any potential effects of volatility were below measurable thresholds.

  4. Bioactive carbon-PEEK composites prepared by chemical surface treatment.

    Science.gov (United States)

    Miyazaki, Toshiki; Matsunami, Chisato; Shirosaki, Yuki

    2017-01-01

    Polyetheretherketone (PEEK) has attracted much attention as an artificial intervertebral spacer for spinal reconstruction. Furthermore, PEEK plastic reinforced with carbon fiber has twice the bending strength of pure PEEK. However, the PEEK-based materials do not show ability for direct bone bonding, i.e., bioactivity. Although several trials have been conducted for enabling PEEK with bioactivity, few studies have reported on bioactive surface modification of carbon-PEEK composites. In the present study, we attempted the preparation of bioactive carbon-PEEK composites by chemical treatments with H 2 SO 4 and CaCl 2 . Bioactivity was evaluated by in vitro apatite formation in simulated body fluid (SBF). The apatite formation on the carbon-PEEK composite was compared with that of pure PEEK. Both pure PEEK and carbon-PEEK composite formed the apatite in SBF when they were treated with H 2 SO 4 and CaCl 2 ; the latter showed higher apatite-forming ability than the former. It is conjectured that many functional groups able to induce the apatite nucleation, such as sulfo and carboxyl groups, are incorporated into the dispersed carbon phase in the carbon-PEEK composites. Copyright © 2016 Elsevier B.V. All rights reserved.

  5. The Nature of the Interplay among Components of Pedagogical Content Knowledge in Reaction Rate and Chemical Equilibrium Topics of Novice and Experienced Chemistry Teachers

    Science.gov (United States)

    Akin, Fatma Nur; Uzuntiryaki-Kondakci, Esen

    2018-01-01

    We examined the interactions among pedagogical content knowledge (PCK) components of novice and experienced chemistry teachers in teaching reaction rate and chemical equilibrium topics in this qualitative multiple-case design study. For this aim, three chemistry teachers who had different levels of teaching experience in chemistry teaching were…

  6. Theoretical characterization of the surface composition of ruthenium nanoparticles in equilibrium with syngas

    Science.gov (United States)

    Cusinato, Lucy; Martínez-Prieto, Luis M.; Chaudret, Bruno; Del Rosal, Iker; Poteau, Romuald

    2016-05-01

    A deeper understanding of the relationship between experimental reaction conditions and the surface composition of nanoparticles is crucial in order to elucidate mechanisms involved in nanocatalysis. In the framework of the Fischer-Tropsch synthesis, a resolution of this complex puzzle requires a detailed understanding of the interaction of CO and H with the surface of the catalyst. In this context, the single- and co-adsorption of CO and H to the surface of a 1 nm ruthenium nanoparticle has been investigated with density functional theory. Using several indexes (d-band center, crystal overlap Hamilton population, density of states), a systematic analysis of the bond properties and of the electronic states has also been done, in order to bring an understanding of structure/property relationships at the nanoscale. The H : CO surface composition of this ruthenium nanoparticle exposed to syngas has been evaluated according to a thermodynamic model fed with DFT energies. Such ab initio thermodynamic calculations give access to the optimal H : CO coverage values under a wide range of experimental conditions, through the construction of free energy phase diagrams. Surprisingly, under the Fischer-Tropsch synthesis experimental conditions, and in agreement with new experiments, only CO species are adsorbed at the surface of the nanoparticle. These findings shed new light on the possible reaction pathways underlying the Fischer-Tropsch synthesis, and specifically the initiation of the reaction. It is finally shown that the joint knowledge of the surface composition and energy descriptors can help to identify possible reaction intermediates.A deeper understanding of the relationship between experimental reaction conditions and the surface composition of nanoparticles is crucial in order to elucidate mechanisms involved in nanocatalysis. In the framework of the Fischer-Tropsch synthesis, a resolution of this complex puzzle requires a detailed understanding of the interaction

  7. Equilibrium and disequilibrium chemistry of adiabatic, solar-composition planetary atmospheres

    Science.gov (United States)

    Lewis, J. S.

    1976-01-01

    The impact of atmospheric and cloud-structure models on the nonequilibrium chemical behavior of the atmospheres of the Jovian planets is discussed. Quantitative constraints on photochemical, lightning, and charged-particle production of organic matter and chromophores are emphasized whenever available. These considerations imply that inorganic chromophore production is far more important than that of organic chromophores, and that lightning is probably a negligibly significant process relative to photochemistry on Jupiter. Production of complex molecules by gas-phase disequilibrium processes on Saturn, Uranus, and Neptune is severely limited by condensation of even simple intermediates.

  8. A bootstrap estimation scheme for chemical compositional data with nondetects

    Science.gov (United States)

    Palarea-Albaladejo, J; Martín-Fernández, J.A; Olea, Ricardo A.

    2014-01-01

    The bootstrap method is commonly used to estimate the distribution of estimators and their associated uncertainty when explicit analytic expressions are not available or are difficult to obtain. It has been widely applied in environmental and geochemical studies, where the data generated often represent parts of whole, typically chemical concentrations. This kind of constrained data is generically called compositional data, and they require specialised statistical methods to properly account for their particular covariance structure. On the other hand, it is not unusual in practice that those data contain labels denoting nondetects, that is, concentrations falling below detection limits. Nondetects impede the implementation of the bootstrap and represent an additional source of uncertainty that must be taken into account. In this work, a bootstrap scheme is devised that handles nondetects by adding an imputation step within the resampling process and conveniently propagates their associated uncertainly. In doing so, it considers the constrained relationships between chemical concentrations originated from their compositional nature. Bootstrap estimates using a range of imputation methods, including new stochastic proposals, are compared across scenarios of increasing difficulty. They are formulated to meet compositional principles following the log-ratio approach, and an adjustment is introduced in the multivariate case to deal with nonclosed samples. Results suggest that nondetect bootstrap based on model-based imputation is generally preferable. A robust approach based on isometric log-ratio transformations appears to be particularly suited in this context. Computer routines in the R statistical programming language are provided. 

  9. Functional fixedness and functional reduction as common sense reasonings in chemical equilibrium and in geometry and polarity of molecules

    Science.gov (United States)

    Furió, C.; Calatayud, M. L.; Bárcenas, S. L.; Padilla, O. M.

    2000-09-01

    Many of the learning difficulties in the specific domain of chemistry are found not only in the ideas already possessed by students but in the strategic and procedural knowledge that is characteristic of everyday thinking. These defects in procedural knowledge have been described as functional fixedness and functional reduction. This article assesses the procedural difficulties of students (grade 12 and first and third year of university) based on common sense reasoning in two areas of chemistry: chemical equilibrium and geometry and polarity of molecules. In the first area, the theme of external factors affecting equilibria (temperature and concentration change) was selected because the explanations given by the students could be analyzed easily. The existence of a functional fixedness where Le Chatelier's principle was almost exclusively applied by rote could be observed, with this being the cause of the incorrect responses given to the proposed items. Functional fixedness of the Lewis structure also led to an incorrect prediction of molecular geometry. When molecular geometry was correctly determined by the students, it seemed that other methodological or procedural difficulties appeared when the task was to determine molecular polarity. The students showed a tendency, in many cases, to reduce the factors affecting molecular polarity in two possible ways: (a) assuming that polarity depends only on shape (geometric functional reduction) or (b) assuming that molecular polarity depends only on the polarity of bonds (bonding functional reduction).

  10. Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics.

    Science.gov (United States)

    Guo, Dezhou; Zybin, Sergey V; An, Qi; Goddard, William A; Huang, Fenglei

    2016-01-21

    The combustion or detonation of reacting materials at high temperature and pressure can be characterized by the Chapman-Jouguet (CJ) state that describes the chemical equilibrium of the products at the end of the reaction zone of the detonation wave for sustained detonation. This provides the critical properties and product kinetics for input to macroscale continuum simulations of energetic materials. We propose the ReaxFF Reactive Dynamics to CJ point protocol (Rx2CJ) for predicting the CJ state parameters, providing the means to predict the performance of new materials prior to synthesis and characterization, allowing the simulation based design to be done in silico. Our Rx2CJ method is based on atomistic reactive molecular dynamics (RMD) using the QM-derived ReaxFF force field. We validate this method here by predicting the CJ point and detonation products for three typical energetic materials. We find good agreement between the predicted and experimental detonation velocities, indicating that this method can reliably predict the CJ state using modest levels of computation.

  11. Raman enhancement on ultra-clean graphene quantum dots produced by quasi-equilibrium plasma-enhanced chemical vapor deposition.

    Science.gov (United States)

    Liu, Donghua; Chen, Xiaosong; Hu, Yibin; Sun, Tai; Song, Zhibo; Zheng, Yujie; Cao, Yongbin; Cai, Zhi; Cao, Min; Peng, Lan; Huang, Yuli; Du, Lei; Yang, Wuli; Chen, Gang; Wei, Dapeng; Wee, Andrew Thye Shen; Wei, Dacheng

    2018-01-15

    Graphene is regarded as a potential surface-enhanced Raman spectroscopy (SERS) substrate. However, the application of graphene quantum dots (GQDs) has had limited success due to material quality. Here, we develop a quasi-equilibrium plasma-enhanced chemical vapor deposition method to produce high-quality ultra-clean GQDs with sizes down to 2 nm directly on SiO 2 /Si, which are used as SERS substrates. The enhancement factor, which depends on the GQD size, is higher than conventional graphene sheets with sensitivity down to 1 × 10 -9  mol L -1 rhodamine. This is attributed to the high-quality GQDs with atomically clean surfaces and large number of edges, as well as the enhanced charge transfer between molecules and GQDs with appropriate diameters due to the existence of Van Hove singularities in the electronic density of states. This work demonstrates a sensitive SERS substrate, and is valuable for applications of GQDs in graphene-based photonics and optoelectronics.

  12. Modeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamics.

    Science.gov (United States)

    Kusaba, Akira; Li, Guanchen; von Spakovsky, Michael R; Kangawa, Yoshihiro; Kakimoto, Koichi

    2017-08-15

    Clearly understanding elementary growth processes that depend on surface reconstruction is essential to controlling vapor-phase epitaxy more precisely. In this study, ammonia chemical adsorption on GaN(0001) reconstructed surfaces under metalorganic vapor phase epitaxy (MOVPE) conditions (3Ga-H and N ad -H + Ga-H on a 2 × 2 unit cell) is investigated using steepest-entropy-ascent quantum thermodynamics (SEAQT). SEAQT is a thermodynamic-ensemble based, first-principles framework that can predict the behavior of non-equilibrium processes, even those far from equilibrium where the state evolution is a combination of reversible and irreversible dynamics. SEAQT is an ideal choice to handle this problem on a first-principles basis since the chemical adsorption process starts from a highly non-equilibrium state. A result of the analysis shows that the probability of adsorption on 3Ga-H is significantly higher than that on N ad -H + Ga-H. Additionally, the growth temperature dependence of these adsorption probabilities and the temperature increase due to the heat of reaction is determined. The non-equilibrium thermodynamic modeling applied can lead to better control of the MOVPE process through the selection of preferable reconstructed surfaces. The modeling also demonstrates the efficacy of DFT-SEAQT coupling for determining detailed non-equilibrium process characteristics with a much smaller computational burden than would be entailed with mechanics-based, microscopic-mesoscopic approaches.

  13. Adsorption removal of tartrazine by chitosan/polyaniline composite: Kinetics and equilibrium studies.

    Science.gov (United States)

    Sahnoun, Sousna; Boutahala, Mokhtar

    2018-02-24

    The present work focused on the performance of chitosan/polyaniline (Cht-PANI) composite for removing tartrazine dye from aqueous solutions. The adsorbent was characterized using SEM, XRD, FTIR, and TGA/DTA techniques. The effects of pH, initial dye concentration, contact time, and temperature on azo dye removal were studied. The kinetics and isotherm of tartrazine removal follow pseudo-second-order kinetics and the Freundlich isotherm, respectively. The Langmiur isotherm model exhibted a maximum adsorption capacity of 584.0 mg/g. The thermodynamic parameters were calculated and the negative values of ΔG° and positive value of ΔH° indicate that the adsorption processes are spontaneous and endothermic in nature. In addition, the resulting adsorbent reusability was demonstrated over four cycles, indicating that the Cht-PANI is a very promising adsorbent for removal of toxic pollutants from aqueous solutions. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Dynamics of the chemical composition of rainwater throughout Hurricane Irene

    Directory of Open Access Journals (Sweden)

    K. M. Mullaugh

    2013-03-01

    Full Text Available Sequential sampling of rainwater from Hurricane Irene was carried out in Wilmington, NC, USA on 26 and 27 August 2011. Eleven samples were analyzed for pH, major ions (Cl−, NO3−, SO42−, Na+, K+, Mg2+, Ca2+, NH4+, dissolved organic carbon (DOC and hydrogen peroxide (H2O2. Hurricane Irene contributed 16% of the total rainwater and 18% of the total chloride wet deposition received in Wilmington NC during all of 2011. This work highlights the main physical factors influencing the chemical composition of tropical storm rainwater: wind speed, wind direction, back trajectory and vertical mixing, time of day and total rain volume. Samples collected early in the storm, when winds blew out of the east, contained dissolved components indicative of marine sources (salts from sea spray and low DOC. The sea-salt components in the samples had two maxima in concentration during the storm the first of which occurred before the volume of rain had sufficiently washed out sea salt from the atmosphere and the second when back trajectories showed large volumes of marine surface air were lifted. As the storm progressed and winds shifted to a westerly direction, the chemical composition of the rainwater became characteristic of terrestrial storms (high DOC and NH4+ and low sea salt. This work demonstrates that tropical storms are not only responsible for significant wet deposition of marine components to land, but terrestrial components can also become entrained in rainwater, which can then be delivered to coastal waters via wet deposition. This study also underscores why analysis of one composite sample can lead to an incomplete interpretation of the factors that influence the chemically divergent analytes in rainwater during extreme weather events.

  15. Effects of air pollutants on epicuticular wax chemical composition

    International Nuclear Information System (INIS)

    Percy, K.E.; McQuattie, C.J.; Rebbeck, J.A.

    1994-01-01

    There are numerous reports in the literature of modifications to epicuticular wax structure as a consequence of exposure to air pollutants. Most authors have used scanning electron microscopy (SEM) to describe changes in wax crystallite morphology or distribution. ''Erosion'' or ''weathering'' of crystalline structure into an amorphous state is the most common observation, particularly in the case of conifer needles having the characteristic tube crystallites comprised of nonacosan-10-ol. Wax structure is largely determined by its chemical composition. Therefore, many of the reported changes in wax structure due to air pollutants probably arise from direct interactions between pollutants such as ozone and wax biosynthesis. The literature describing changes in wax composition due to pollutants is briefly reviewed. New evidence is introduced in support of the hypothesis for a direct interaction between air pollutants and epicuticular wax Biosynthesis. (orig.)

  16. The chemical composition of the Wolf-Rayet stars

    International Nuclear Information System (INIS)

    Willis, A.J.

    1982-01-01

    This review summarises current knowledge of the chemical composition of PopI WR stars, concentrating on work carried out in this area since the last IAU, No. 49, symposium devoted to this stellar class (Bappu and Sahade 1973). Section 2 deals with an assessment of the atmospheric H/He ratio in both WN and WC stars: a parameter of fundamental importance in addressing their evolutionary status, as well as providing a base species with which to compare other derived chemical abundances. Section 3 briefly deals with the models generally employed and gives recent results for He, C and N abundances derived from both visible and UV line analyses. Section 4 summarises recent results from stellar evolutionary theory and in Section 5 these are compared with those derived from observation, assessing the significance of these new results and their implications for the evolutionary status of the WR stars. Some areas for further advancement are identified. (Auth.)

  17. Chemical composition of HAL, an isotopically-unusual Allende inclusion

    Science.gov (United States)

    Davis, A. M.; Tanaka, T.; Grossman, L.; Lee, T.; Wasserburg, G. J.

    1982-01-01

    Samples of hibonite, black rim, and portions of friable rim from an unusual Allende inclusion, named HAL, were analyzed by INAA and RNAA for 37 major, minor, and trace elements. An unusually low amount of Ce was found in HAL, although it otherwise was highly enriched in REE compared to C1 chondrites. HAL is also depleted in Sr, Ba, U, V, Ru, Os, and Ir relative to other refractory elements. It is concluded that the distribution of REE between hibonite and rims was established when hibonite and other refractory minerals were removed at slightly different temperatures from a hot, oxidizing gas in which they previously coexisted as separate grains. Possible locations for the chemical and mass dependent isotopic fractionation are considered to be in ejecta from the low temperature helium-burning zone of a supernova and in the locally oxidizing environment generated by evaporation of interstellar grains of near-chondritic chemical composition.

  18. Stevia rebaudiana Bertoni - chemical composition and functional properties.

    Science.gov (United States)

    Marcinek, Katarzyna; Krejpcio, Zbigniew

    2015-01-01

    Sweetleaf (Stevia rebaudiana Bertoni), currently investigated by many researchers, has been known and used for more than a thousand years indigenous tribes of South America, who called it "kaa-hee" ("sweet herb"). Thanks to its chemical composition and processability sweetleaf may be an alternative for synthetic sweeteners. Nutritional and health-promoting aspects of Stevia rebaudiana are presently being studied in many research centres. The aim of this study is to present nutritional and health-promoting value of the still-little known sweetleaf.

  19. Influence of chemical structure on carbon isotope composition of lignite

    Science.gov (United States)

    Erdenetsogt, Bat-Orshikh; Lee, Insung; Ko, Yoon-Joo; Mungunchimeg, Batsaikhan

    2017-04-01

    During the last two decades, a number of studies on carbon isotopes in terrestrial organic matter (OM) have been carried out and used to determine changes in paleoatmospheric δ13C value as well as assisting in paleoclimate analysis. Coal is abundant terrestrial OM. However, application of its δ13C value is very limited, because the understanding of changes in isotopic composition during coalification is relatively insufficient. The purpose of this study was to examine the influence of the chemical structure on the carbon isotope composition of lignite. Generally, lignite has more complex chemical structures than other higher rank coal because of the existence of various types of oxygen-containing functional groups that are eliminated at higher rank level. A total of sixteen Lower Cretaceous lignite samples from Baganuur mine (Mongolia) were studied by ultimate, stable carbon isotope and solid-state 13C CP/MAS NMR analyses. The carbon contents of the samples increase with increase in depth, whereas oxygen content decreases continuously. This is undoubtedly due to normal coalification process and also consistent with solid state NMR results. The δ13C values of the samples range from -23.54‰ to -21.34‰ and are enriched in 13C towards the lowermost samples. Based on the deconvolution of the NMR spectra, the ratios between carbons bonded to oxygen (60-90 ppm and 135-220 ppm) over carbons bonded to carbon and hydrogen (0-50 ppm and 90-135 ppm) were calculated for the samples. These correlate well with δ13C values (R2 0.88). The results indicate that the δ13C values of lignite are controlled by two mechanisms: (i) depletion in 13C as a result of loss of isotopically heavy oxygen-bounded carbons and (ii) enrichment in 13C caused by a loss of isotopically light methane from aliphatic and aromatic carbons. At the rank of lignite, coal is enriched in 13C because the amount of isotopically heavy CO2 and CO, released from coal as a result of changes in the chemical

  20. Chemical composition of raw and deresinated peat waxes

    Energy Technology Data Exchange (ETDEWEB)

    Bel' kevich, P I; Ivanova, L A; Piskunova, T A; Tserlyukevich, Ya V; Yurkevich, E A

    1980-01-01

    Research was conducted using absorption chromatography and spectroscopy to study the changes in the chemical composition of raw peat wax taking place in the deresination process. Characteristics of the raw, deresinated waxes and resins removed are given. The fractions obtained showed that both raw and deresinated wax contain the same basic compound classes: hydrocarbons, alcohols, complex ether and acids; but their proportions in the waxes are different. After deresination most of the dark-colored polyfunctional compounds, a portion of the soluble unsaturated hydrocarbons and alcohols, and all the sterenes transfer into the resin. This causes the light color and specific physical properties of deresinated wax. (13 refs.) (In Russian)

  1. Chemical composition of precipitation in adjacent forest and open plots

    Energy Technology Data Exchange (ETDEWEB)

    Madgwick, H A.I.; Ovington, J D

    1959-01-01

    The chemical composition of the precipitation in three open plots and under thirteen different forest canopies is compared for a 2-year period at an experimental forest in south-east England. The average contents of sodium, potassium, calcium, and magnesium in the precipitation in the open are 19, 3, 11, and less than 4 kg./ha./annum respectively, compared with 33, 24, 24, and 10 under the forest canopies. Only very small quantities of phosphorus were present in the precipitation. The data are discussed with particular reference to the nutrient cycles of forest stands, the removal of nutrients by logging, and the maintenance of soil fertility.

  2. Public Health Risk Conditioned by Chemical Composition of Ground Water

    Science.gov (United States)

    Yankovich, E.; Osipova, N.; Yankovich, K.; Matveenko, I.

    2016-03-01

    The article studies the public health potential risk originated from water consumption and estimated on the basis of the groundwater chemical composition. We have processed the results of chemical groundwater analysis in different aquifers of Tomsk district (Tomsk Oblast, Russia). More than 8400 samples of chemical groundwater analyses were taken during long-term observation period. Human health risk assessment of exposure to contaminants in drinking water was performed in accordance with the risk assessment guidance for public health concerning chemical pollution of the environment (Russian reference number: 2.1.10.1920-04-M, 2004). Identified potential risks were estimated for consuming water of each aquifer. The comparative analysis of water quality of different aquifers was performed on the basis of the risk coefficient of the total non-carcinogenic effects. The non-carcinogenic risk for the health of the Tomsk district population due to groundwater consumption without prior sanitary treatment was admitted acceptable. A rather similar picture is observed for all aquifers, although deeper aquifers show lower hazard coefficients.

  3. Computer program for calculation of complex chemical equilibrium compositions and applications. Supplement 1: Transport properties

    Science.gov (United States)

    Gordon, S.; Mcbride, B.; Zeleznik, F. J.

    1984-01-01

    An addition to the computer program of NASA SP-273 is given that permits transport property calculations for the gaseous phase. Approximate mixture formulas are used to obtain viscosity and frozen thermal conductivity. Reaction thermal conductivity is obtained by the same method as in NASA TN D-7056. Transport properties for 154 gaseous species were selected for use with the program.

  4. Chemical vapor deposited fiber coatings and chemical vapor infiltrated ceramic matrix composites

    Energy Technology Data Exchange (ETDEWEB)

    Kmetz, M.A.

    1992-01-01

    Conventional Chemical Vapor Deposition (CVD) and Organometallic Chemical Vapor Deposition (MOCVD) were employed to deposit a series of interfacial coatings on SiC and carbon yarn. Molybdenum, tungsten and chromium hexacarbonyls were utilized as precursors in a low temperature (350[degrees]C) MOCVD process to coat SiC yarn with Mo, W and Cr oxycarbides. Annealing studies performed on the MoOC and WOC coated SiC yarns in N[sub 2] to 1,000[degrees]C establish that further decomposition of the oxycarbides occurred, culminating in the formation of the metals. These metals were then found to react with Si to form Mo and W disilicide coatings. In the Cr system, heating in N[sub 2] above 800[degrees]C resulted in the formation of a mixture of carbides and oxides. Convention CVD was also employed to coat SiC and carbon yarn with C, Bn and a new interface designated BC (a carbon-boron alloy). The coated tows were then infiltrated with SiC, TiO[sub 2], SiO[sub 2] and B[sub 4]C by a chemical vapor infiltration process. The B-C coatings were found to provide advantageous interfacial properties over carbon and BN coatings in several different composite systems. The effectiveness of these different coatings to act as a chemically inert barrier layer and their relationship to the degree of interfacial debonding on the mechanical properties of the composites were examined. The effects of thermal stability and strength of the coated fibers and composites were also determined for several difference atmospheres. In addition, a new method for determining the tensile strength of the as-received and coated yarns was also developed. The coated fibers and composites were further characterized by AES, SEM, XPS, IR and X-ray diffraction analysis.

  5. Radiation Fog in the US Mid-Atlantic Region: Chemical Composition, Trends, and Gas-Liquid Partitioning

    Science.gov (United States)

    Straub, D.

    2016-12-01

    The chemical composition of radiation fog has been studied at a rural site in central Pennsylvania over an eight year period extending through 2015. Bulk fog samples were collected with an automated Caltech Heated Rod Cloud Collector (CHRCC) and analyzed for pH, inorganic ions, organic acids, total organic carbon (TOC), and total nitrogen (TN). Over the duration of the project, 146 samples were collected and used to document chemical composition, evaluate changes over time, and to investigate partitioning between the gas and aqueous phases. Ammonium, sulfate, calcium, and nitrate were the most abundant inorganic ions while acetate and formate were the dominant organic acids. Organic acids contributed about 15% to TOC. Inorganic nitrogen accounted for the majority of TN, with only 18% of TN attributed to organic nitrogen. Overall, organic matter contributed 52% to the total mass loading of the fog samples, a value that is higher than reported for other radiation fog studies. Statistically significant decreasing trends were observed for sulfate, ammonium, chloride, nitrate, and pH. These trends coincide with reductions in emissions from fossil fuel combustion that have been documented over this time period. Seasonal trends were also detected for nitrate, ammonium, potassium, phosphate, acetate and formate which appear to be related to the agricultural growing season. Based on simultaneous measurements of gas phase ammonia and ammonium in the fog samples, significant deviations from equilibrium were found. In low pH samples, ammonium concentrations were much lower than equilibrium predicts, while the opposite occurred in high pH samples. Modeling suggested that mass transfer limitations contributed to the departure from equilibrium. Similarly, predictions of bicarbonate concentrations based on equilibrium with gas phase carbon dioxide appears to underestimate the actual amount of bicarbonate present in samples collected during this study.

  6. Chemical modelling of pore water composition from PFBC residues

    International Nuclear Information System (INIS)

    Karlsson, L.G.

    1991-01-01

    The concentration of trace elements varies depending on the source of the coal and also due to the combustion process used. Mercury is one important element among the trace elements in the coal residues, generally recognised as potentially harmful to the biological system. To predict the pore water concentrations of mercury and other important constituents leached from coal combustion residues disposal sites, mechanistic data on chemical reactions are required. The present study is an application of a basially thermodynamical approach using the geochemical code EQ3NR. The presence of discrete solid phases that control the aqueous concentrations of major elements such as aluminium, calcium and silicon are identified. Solid phases are modelled in equilibrium with a hypothetical pore water at a pH range of 7-11. In this study the thermodynamic database of EQ3NR has been complemented with data for cadmium, mercury and lead taken from the OECD/NEA Thermodynamic Database and from a compilation made by Lindsay. Possible solubility limiting phases for the important trace elements arsenic, cadmium, chromium, copper, mercury, nickel and lead have been identified. Concentrations of these trace elements as a function of pH in the hypothetical pore water were calculated using mechanistic thermodynamial data. The thermodynamical approach in this study seems justified because most solid residues that are either present or expected to form during weathering have relatively fast precipitation/dissolution kinetics. (21 refs., 18 figs., 5 tabs.)

  7. Chemical composition of HAL, an isotopically-unusual Allende inclusion

    International Nuclear Information System (INIS)

    Davis, A.M.; Tanaka, T.; Grossman, L.; Lee, T.; Wasserburg, G.J.

    1982-01-01

    Thirty-seven major, minor and trace elements were determined by INAA and RNAA in samples of hibonite, black rim and portions of friable rim from an unusual Allende inclusion, HAL. The peculiar isotopic, mineralogical and textural properties of HAL are accompanied by very unusual trace element abundances. The most striking feature of the chemistry is the virtual absence of Ce from an inclusion otherwise highly enriched in REE compared to C1 chondrites. HAL is also depleted in Sr, Ba, U, V, Ru, Os and Ir, relative to other refractory elements. Of the lithophile elements determined which are normally considered to be refractory in a gas of solar composition, Sr, Ba, Ce, U and V are the most volatile in oxidizing gases. The distribution of REE between hibonite and rims seems to have been established when hibonite and other refractory minerals were removed at slightly different temperatures from a hot, oxidizing gas in which they previously coexisted as separate grains. On the basis of HAL's chemical and isotopic composition, possible locations for the chemical and mass dependent isotopic fractionation are discussed. (author)

  8. Methods of chemical and phase composition analysis of gallstones

    Science.gov (United States)

    Suvorova, E. I.; Pantushev, V. V.; Voloshin, A. E.

    2017-11-01

    This review presents the instrumental methods used for chemical and phase composition investigation of gallstones. A great body of data has been collected in the literature on the presence of elements and their concentrations, obtained by fluorescence microscopy, X-ray fluorescence spectroscopy, neutron activation analysis, proton (particle) induced X-ray emission, atomic absorption spectroscopy, high-resolution gamma-ray spectrometry, electron paramagnetic resonance. Structural methods—powder X-ray diffraction, infrared spectroscopy, Raman spectroscopy—provide information about organic and inorganic phases in gallstones. Stone morphology was studied at the macrolevel with optical microscopy. Results obtained by analytical scanning and transmission electron microscopy with X-ray energy dispersive spectrometry are discussed. The chemical composition and structure of gallstones determine the strategy of removing stone from the body and treatment of patients: surgery or dissolution in the body. Therefore one chapter of the review describes the potential of dissolution methods. Early diagnosis and appropriate treatment of the disease depend on the development of clinical methods for in vivo investigation, which gave grounds to present the main characteristics and potential of ultrasonography (ultrasound scanning), magnetic resonance imaging, and X-ray computed tomography.

  9. Medium Resolution Spectroscopy and Chemical Composition of Galactic Globular Clusters

    Directory of Open Access Journals (Sweden)

    Khamidullina D. A.

    2014-12-01

    Full Text Available We used integrated-light medium-resolution spectra of six Galactic globular clusters and model stellar atmospheres to carry out population synthesis and to derive chemical composition and age of the clusters. We used medium-resolution spectra of globular clusters published by Schiavon et al. (2005, as well as our long-slit observations with the 1.93 m telescope of the Haute Provence Observatory. The observed spectra were fitted to the theoretical ones interactively. As an initial approach, we used masses, radii and log g of stars in the clusters corresponding to the best fitting isochrones in the observed color-magnitude diagrams. The computed synthetic blanketed spectra of stars were summed according to the Chabrier mass function. To improve the determination of age and helium content, the shape and depth of the Balmer absorption lines was analysed. The abundances of Mg, Ca, C and several other elements were derived. A reasonable agreement with the literature data both in chemical composition and in age of the clusters is found. Our method might be useful for the development of stellar population models and for a better understanding of extragalactic star clusters.

  10. Chemical composition and larvicidal activity of Rollinia leptopetala (Annonaceae)

    Energy Technology Data Exchange (ETDEWEB)

    Feitosa, Edinilza M.A.; Arriaga, Angela M.C.; Lemos, Telma L.G.; Oliveira, M. Conceicao F. de; Vasnconcelos, Jackson Nunes e; Lima, Jefferson Q.; Malcher, Grazielle T. [Universidade Federal do Ceara (UFC), Fortaleza, CE (Brazil). Dept. de Quimica Organica e Inorganica]. E-mail: angelamcarriaga@yahoo.com.br; Santiago, Gilvandete M.P. [Universidade Federal do Ceara (UFC), Fortaleza, CE (Brazil). Dept. de Farmacia; Nascimento, Ronaldo F. do [Universidade Federal do Ceara (UFC), Fortaleza, CE (Brazil). Dept. de Quimica Analitica e Fisico-Quimica; Braz-Filho, Raimundo [Universidade Estadual do Norte Fluminense (UENF), Campos dos Goytacases, RJ (Brazil). Setor de Quimica de Produtos Naturais. Lab. de Ciencias Quimicas

    2009-07-01

    The aim of present study was to describe the chemical composition of the essential oils from the leaf and stem of Rollinia leptopetala R. E. Fries (Annonaceae) and to evaluate the larvicidal activities of these essential oils, of the methanol extract from roots of this plant and of the oxoaporphine alkaloid, liriodenine (1) against the third-instar of Aedes aegypti larvae. The methanol extract from the roots showed larvicidal activity with LC{sub 50} 64.6 {+-} 1.5 ppm. Higher activity was observed for the isolated alkaloid liriodenine (1), LC{sub 50} 3.6 {+-} 0.4 ppm. The essential oils from the leaves and stems, also exhibited larvicidal activity with LC{sub 50} 104.7 {+-} 0.2 and 34.7 {+-} 0.3 ppm, respectively. These results suggest R. leptopetala as a source of natural larvicidal compounds. This is the first report about the chemical composition and larvicidal activity of the leaf and stem essential oils of R. leptopetala. (author)

  11. Chemical composition and larvicidal activity of Rollinia leptopetala (Annonaceae)

    International Nuclear Information System (INIS)

    Feitosa, Edinilza M.A.; Arriaga, Angela M.C.; Lemos, Telma L.G.; Oliveira, M. Conceicao F. de; Vasnconcelos, Jackson Nunes e; Lima, Jefferson Q.; Malcher, Grazielle T.; Santiago, Gilvandete M.P.; Nascimento, Ronaldo F. do; Braz-Filho, Raimundo

    2009-01-01

    The aim of present study was to describe the chemical composition of the essential oils from the leaf and stem of Rollinia leptopetala R. E. Fries (Annonaceae) and to evaluate the larvicidal activities of these essential oils, of the methanol extract from roots of this plant and of the oxoaporphine alkaloid, liriodenine (1) against the third-instar of Aedes aegypti larvae. The methanol extract from the roots showed larvicidal activity with LC 50 64.6 ± 1.5 ppm. Higher activity was observed for the isolated alkaloid liriodenine (1), LC 50 3.6 ± 0.4 ppm. The essential oils from the leaves and stems, also exhibited larvicidal activity with LC 50 104.7 ± 0.2 and 34.7 ± 0.3 ppm, respectively. These results suggest R. leptopetala as a source of natural larvicidal compounds. This is the first report about the chemical composition and larvicidal activity of the leaf and stem essential oils of R. leptopetala. (author)

  12. Chemical Composition of Sea Buckthorn Leaves, Branches and Bark

    Directory of Open Access Journals (Sweden)

    Gradt Ina

    2017-06-01

    Full Text Available Sea buckthorn leaves and branches presently create waste-/by-products of harvesting after pruning the plants. It is already known that sea buckthorn berries are important for their chemical composition and based on this occupy a wide field in nutrition. We raised the idea that sea buckthorn leaves, branches, and especially the bark, have also an extraordinary chemical composition like the berries. The aim of this study was to describe these by-products. For this purpose, detailed full analyses of corresponding samples from Russia (seven varieties and Germany (four varieties were performed. Especially the dry mass, fat content, proteins, carbohydrates, starch content, and crude fiber were investigated to obtain an overview. Minor components like total phenol content, metals, and water- and fat-soluble vitamins were also studied. All analytical parameters were based on an official collection of analysis methods (German ASU - amtliche Sammlung von Untersuchungsverfahren. The results of the full analysis of leaves and branches show some interesting aspects about the differences between male and female plants. Furthermore, we observed differences between Russian and German sea buckthorn varieties. Investigation of minor components showed that vitamins were present in very low amount (< 0.1 %.

  13. Medium resolution spectroscopy and chemical composition of Galactic globular clusters

    Science.gov (United States)

    Khamidullina, D. A.; Sharina, M. E.; Shimansky, V. V.; Davoust, E.

    We used integrated-light medium-resolution spectra of six Galactic globular clusters and model stellar atmospheres to carry out population synthesis and to derive chemical composition and age of the clusters. We used medium-resolution spectra of globular clusters published by Schiavon et al. (2005), as well as our long-slit observations with the 1.93 m telescope of the Haute Provence Observatory. The observed spectra were fitted to the theoretical ones interactively. As an initial approach, we used masses, radii and log g of stars in the clusters corresponding to the best fitting isochrones in the observed color-magnitude diagrams. The computed synthetic blanketed spectra of stars were summed according to the Chabrier mass function. To improve the determination of age and helium content, the shape and depth of the Balmer absorption lines was analysed. The abundances of Mg, Ca, C and several other elements were derived. A reasonable agreement with the literature data both in chemical composition and in age of the clusters is found. Our method might be useful for the development of stellar population models and for a better understanding of extragalactic star clusters.

  14. Systematic Constraint Selection Strategy for Rate-Controlled Constrained-Equilibrium Modeling of Complex Nonequilibrium Chemical Kinetics

    Science.gov (United States)

    Beretta, Gian Paolo; Rivadossi, Luca; Janbozorgi, Mohammad

    2018-04-01

    Rate-Controlled Constrained-Equilibrium (RCCE) modeling of complex chemical kinetics provides acceptable accuracies with much fewer differential equations than for the fully Detailed Kinetic Model (DKM). Since its introduction by James C. Keck, a drawback of the RCCE scheme has been the absence of an automatable, systematic procedure to identify the constraints that most effectively warrant a desired level of approximation for a given range of initial, boundary, and thermodynamic conditions. An optimal constraint identification has been recently proposed. Given a DKM with S species, E elements, and R reactions, the procedure starts by running a probe DKM simulation to compute an S-vector that we call overall degree of disequilibrium (ODoD) because its scalar product with the S-vector formed by the stoichiometric coefficients of any reaction yields its degree of disequilibrium (DoD). The ODoD vector evolves in the same (S-E)-dimensional stoichiometric subspace spanned by the R stoichiometric S-vectors. Next we construct the rank-(S-E) matrix of ODoD traces obtained from the probe DKM numerical simulation and compute its singular value decomposition (SVD). By retaining only the first C largest singular values of the SVD and setting to zero all the others we obtain the best rank-C approximation of the matrix of ODoD traces whereby its columns span a C-dimensional subspace of the stoichiometric subspace. This in turn yields the best approximation of the evolution of the ODoD vector in terms of only C parameters that we call the constraint potentials. The resulting order-C RCCE approximate model reduces the number of independent differential equations related to species, mass, and energy balances from S+2 to C+E+2, with substantial computational savings when C ≪ S-E.

  15. Chemical compositions of lavas from Myoko volcano group

    International Nuclear Information System (INIS)

    Hasenaka, Toshiaki; Yoshida, Takeyoshi; Hayatsu, Kenji.

    1995-01-01

    In the volcanic rocks produced in island arc and continental margin arc, the phenomena of magma mixing is observed considerably generally. The research on these phenomena has been carried out also in Japan, and the periodically refilled magma chamber model has been proposed. In this report, the results of the photon activation analysis for the volcanic rock samples of Myoko volcano, for which the magma chamber model that the supply of basalt magma is periodically received was proposed, and of which the age of eruption and the stratigraphy are clearly known, are shown, and the above model is examined together with the published data of fluorescent X-ray analysis and others. The history of activities and the rate of magma extrusion of Myoko volcano group are described. The modal compositions of the volcanic rock samples of Myoko and Kurohime volcanos, for which photon activation analysis was carried out, are shown and discussed. The results of the analysis of the chemical composition of 39 volcanic rock samples from Myoko, Kurohime and Iizuna volcanos are shown. The primary magma in Myoko volcano group, the crystallization differentiation depth and moisture content of magma in Myoko and Kurohime volcanos, the presumption of Felsic and Mafic end-members in R type andesite in Myoko volcano group, and the change of magma composition with lapse of time are described. (K.I.)

  16. Chemical compositions of lavas from Myoko volcano group

    Energy Technology Data Exchange (ETDEWEB)

    Hasenaka, Toshiaki; Yoshida, Takeyoshi [Tohoku Univ., Sendai (Japan). Faculty of Science; Hayatsu, Kenji

    1995-08-01

    In the volcanic rocks produced in island arc and continental margin arc, the phenomena of magma mixing is observed considerably generally. The research on these phenomena has been carried out also in Japan, and the periodically refilled magma chamber model has been proposed. In this report, the results of the photon activation analysis for the volcanic rock samples of Myoko volcano, for which the magma chamber model that the supply of basalt magma is periodically received was proposed, and of which the age of eruption and the stratigraphy are clearly known, are shown, and the above model is examined together with the published data of fluorescent X-ray analysis and others. The history of activities and the rate of magma extrusion of Myoko volcano group are described. The modal compositions of the volcanic rock samples of Myoko and Kurohime volcanos, for which photon activation analysis was carried out, are shown and discussed. The results of the analysis of the chemical composition of 39 volcanic rock samples from Myoko, Kurohime and Iizuna volcanos are shown. The primary magma in Myoko volcano group, the crystallization differentiation depth and moisture content of magma in Myoko and Kurohime volcanos, the presumption of Felsic and Mafic end-members in R type andesite in Myoko volcano group, and the change of magma composition with lapse of time are described. (K.I.)

  17. Chemical Equilibrium of Aluminate in Hanford Tank Waste Originating from Tanks 241-AN-105 and 241-AP-108

    Energy Technology Data Exchange (ETDEWEB)

    McCoskey, Jacob K. [Washington River Protection Solutions LLC, Richland, WA (United States); Cooke, Gary A. [Washington River Protection Solutions LLC, Richland, WA (United States); Herting, Daniel L. [Washington River Protection Solutions LLC, Richland, WA (United States)

    2015-09-23

    The purposes of the study described in this document follow; Determine or estimate the thermodynamic equilibrium of gibbsite in contact with two real tank waste supernatant liquids through both dissolution of gibbsite (bottom-up approach) and precipitation of aluminum-bearing solids (top-down approach); determine or estimate the thermodynamic equilibrium of a mixture of gibbsite and real tank waste saltcake in contact with real tank waste supernatant liquid through both dissolution of gibbsite and precipitation of aluminum-bearing solids; and characterize the solids present after equilibrium and precipitation of aluminum-bearing solids.

  18. Chemical behavior of lanthanides-tungsten composite materials used in thermo-emissive cathodes

    International Nuclear Information System (INIS)

    Cadoret, K.; Cachard, J. de; Martinez, L.; Millot, F.; Hennet, L.; Douy, A.; Licheron, M.

    2001-01-01

    This work presents the crystallography and chemistry of new lanthanides-tungsten composite materials developed to manufacture thermionic cathodes for power grid tubes, based on the same principle than thorium-free cathodes. By mean of x-Ray diffraction at high temperature and under vacuum with synchrotron radiation facilities, we followed in real time the different phases and phase transitions that can occur during the heating process and the carburization at 1550 o C of such tungstates deposits on thin tungsten ribbons. Melting points for composition between 9 La 2 O 3 - 1 WO 3 and 2 La 2 O 3 - 9 WO 3 were specified under the pressure of 1x10 -6 mbar. After interpretation of x-ray diffraction results, phase diagram of n La 2 O 3 - m WO 3 system under vacuum in equilibrium with metallic tungsten have been deduced. Moreover we underline by these works the fact that using a lanthanum-rich tungstate involves better stability and chemical homogeneity of the cathodes surfaces with temperature. (author)

  19. Comparison of adsorption equilibrium models and error functions for the study of sulfate removal by calcium hydroxyapatite microfibrillated cellulose composite.

    Science.gov (United States)

    Hokkanen, Sanna; Bhatnagar, Amit; Koistinen, Ari; Kangas, Teija; Lassi, Ulla; Sillanpää, Mika

    2018-04-01

    In the present study, the adsorption of sulfates of sodium sulfate (Na 2 SO 4 ) and sodium lauryl sulfate (SLS) by calcium hydroxyapatite-modified microfibrillated cellulose was studied in the aqueous solution. The adsorbent was characterized using elemental analysis, Fourier transform infrared, scanning electron microscope and elemental analysis in order to gain the information on its structure and physico-chemical properties. The adsorption studies were conducted in batch mode. The effects of solution pH, contact time, the initial concentration of sulfate and the effect of competing anions were studied on the performance of synthesized adsorbent for sulfate removal. Adsorption kinetics indicated very fast adsorption rate for sulfate of both sources (Na 2 SO 4 and SLS) and the adsorption process was well described by the pseudo-second-order kinetic model. Experimental maximum adsorption capacities were found to be 34.53 mg g -1 for sulfates of SLS and 7.35 mg g -1 for sulfates of Na 2 SO 4. The equilibrium data were described by the Langmuir, Sips, Freundlich, Toth and Redlich-Peterson isotherm models using five different error functions.

  20. Prebiotic Potential and Chemical Composition of Seven Culinary Spice Extracts.

    Science.gov (United States)

    Lu, Qing-Yi; Summanen, Paula H; Lee, Ru-Po; Huang, Jianjun; Henning, Susanne M; Heber, David; Finegold, Sydney M; Li, Zhaoping

    2017-08-01

    The objective of this study was to investigate prebiotic potential, chemical composition, and antioxidant capacity of spice extracts. Seven culinary spices including black pepper, cayenne pepper, cinnamon, ginger, Mediterranean oregano, rosemary, and turmeric were extracted with boiling water. Major chemical constituents were characterized by RP-HPLC-DAD method and antioxidant capacity was determined by measuring colorimetrically the extent to scavenge ABTS radical cations. Effects of spice extracts on the viability of 88 anaerobic and facultative isolates from intestinal microbiota were determined by using Brucella agar plates containing serial dilutions of extracts. A total of 14 phenolic compounds, a piperine, cinnamic acid, and cinnamaldehyde were identified and quantitated. Spice extracts exhibited high antioxidant capacity that correlated with the total amount of major chemicals. All spice extracts, with the exception of turmeric, enhanced the growth of Bifidobacterium spp. and Lactobacillus spp. All spices exhibited inhibitory activity against selected Ruminococcus species. Cinnamon, oregano, and rosemary were active against selected Fusobacterium strains and cinnamon, rosemary, and turmeric were active against selected Clostridium spp. Some spices displayed prebiotic-like activity by promoting the growth of beneficial bacteria and suppressing the growth of pathogenic bacteria, suggesting their potential role in the regulation of intestinal microbiota and the enhancement of gastrointestinal health. The identification and quantification of spice-specific phytochemicals provided insight into the potential influence of these chemicals on the gut microbial communities and activities. Future research on the connections between spice-induced changes in gut microbiota and host metabolism and disease preventive effect in animal models and humans is needed. © 2017 The Authors. Journal of Food Science published by Wiley Periodicals, Inc. on behalf of Institute of

  1. Chemical and oxygen isotopic properties of ordinary chondrites (H5, L6) from Oman: Signs of isotopic equilibrium during thermal metamorphism

    Science.gov (United States)

    Ali, Arshad; Nasir, Sobhi J.; Jabeen, Iffat; Al Rawas, Ahmed; Banerjee, Neil R.; Osinski, Gordon R.

    2017-10-01

    Mean bulk chemical data of recently found H5 and L6 ordinary chondrites from the deserts of Oman generally reflect isochemical features which are consistent with the progressive thermal metamorphism of a common, unequilibrated starting material. Relative differences in abundances range from 0.5-10% in REE (Eu = 14%), 6-13% in siderophile elements (Co = 48%), and >10% in lithophile elements (exceptions are Ba, Sr, Zr, Hf, U = >30%) between H5 and L6 groups. These differences may have accounted for variable temperature conditions during metamorphism on their parent bodies. The CI/Mg-normalized mean abundances of refractory lithophile elements (Al, Ca, Sm, Yb, Lu, V) show no resolvable differences between H5 and L6 suggesting that both groups have experienced the same fractionation. The REE diagram shows subtle enrichment in LREE with a flat HREE pattern. Furthermore, overall mean REE abundances are 0.6 × CI with enriched La abundance ( 0.9 × CI) in both groups. Precise oxygen isotope compositions demonstrate the attainment of isotopic equilibrium by progressive thermal metamorphism following a mass-dependent isotope fractionation trend. Both groups show a slope-1/2 line on a three-isotope plot with subtle negative deviation in Δ17O associated with δ18O enrichment relative to δ17O. These deviations are interpreted as the result of liberation of water from phyllosilicates and evaporation of a fraction of the water during thermal metamorphism. The resultant isotope fractionations caused by the water loss are analogous to those occurring between silicate melt and gas phase during CAI and chondrule formation in chondrites and are controlled by cooling rates and exchange efficiency.

  2. NMR spectroscopic studies of a TAT-derived model peptide in imidazolium-based ILs: influence on chemical shifts and the cis/trans equilibrium state.

    Science.gov (United States)

    Wiedemann, Christoph; Ohlenschläger, Oliver; Mrestani-Klaus, Carmen; Bordusa, Frank

    2017-09-13

    NMR spectroscopy was used to study systematically the impact of imidazolium-based ionic liquid (IL) solutions on a TAT-derived model peptide containing Xaa-Pro peptide bonds. The selected IL anions cover a wide range of the Hofmeister series of ions. Based on highly resolved one- and two-dimensional NMR spectra individual 1 H and 13 C peptide chemical shift differences were analysed and a classification of IL anions according to the Hofmeister series was derived. The observed chemical shift changes indicate significant interactions between the peptide and the ILs. In addition, we examined the impact of different ILs towards the cis/trans equilibrium state of the Xaa-Pro peptide bonds. In this context, the IL cations appear to be of exceptional importance for inducing an alteration of the native cis/trans equilibrium state of Xaa-Pro bonds in favour of the trans-isomers.

  3. Phase equilibrium engineering

    CERN Document Server

    Brignole, Esteban Alberto

    2013-01-01

    Traditionally, the teaching of phase equilibria emphasizes the relationships between the thermodynamic variables of each phase in equilibrium rather than its engineering applications. This book changes the focus from the use of thermodynamics relationships to compute phase equilibria to the design and control of the phase conditions that a process needs. Phase Equilibrium Engineering presents a systematic study and application of phase equilibrium tools to the development of chemical processes. The thermodynamic modeling of mixtures for process development, synthesis, simulation, design and

  4. Noise-Induced Modulation of the Relaxation Kinetics around a Non-Equilibrium Steady State of Non-Linear Chemical Reaction Networks

    OpenAIRE

    Ramaswamy, Rajesh; Sbalzarini, Ivo F; González-Segredo, Nélido

    2011-01-01

    Stochastic effects from correlated noise non-trivially modulate the kinetics of non-linear chemical reaction networks. This is especially important in systems where reactions are confined to small volumes and reactants are delivered in bursts. We characterise how the two noise sources confinement and burst modulate the relaxation kinetics of a non-linear reaction network around a non-equilibrium steady state. We find that the lifetimes of species change with burst input and confinement. Confi...

  5. Chemical vapor infiltration of TiB{sub 2} composites

    Energy Technology Data Exchange (ETDEWEB)

    Besmann, T.M. [Oak Ridge National Laboratory, TN (United States)

    1995-05-01

    This program is designed to develop a Hall-Heroult aluminum smelting cathode with substantially improved properties. The carbon cathodes in current use require significant anode-to-cathode spacing in order to prevent shorting, causing significant electrical inefficiencies. This is due to the non-wettability of carbon by aluminum which causes instability in the cathodic aluminum pad. It is suggested that a fiber reinforced-TiB{sub 2} matrix composite would have the requisite wettability, strength, strain-to-failure, cost, and lifetime to solve this problem. The approach selected to fabricate such a cathode material is chemical vapor infiltration (CVI). This program is designed to evaluate potential fiber reinforcements, fabricate test specimens, and test the materials in a static bath and lab-scale Hall cell.

  6. Chemical methods for the determination of composition of cryolite

    International Nuclear Information System (INIS)

    Shivarudrappa, V.; Patil, B.N.; Marathe, S.G.; Jain, H.C.

    1989-01-01

    Preparation of uranium and plutonium alloys containing aluminium involves the use of cryolite and many times, cryolite which may be contaminated with alpha activity has to be analysed for its purity. In view of this, chemical methods for the determination of composition of commercial cryolite samples have been developed. Methods are standardised for the determination of individual constituents of cryolite viz., aluminium, sodium, fluoride and major impurities, calcium and magnesium. Studies on the dissolution of the sample, effect of one or more components on the determination of the other and their elimination are carried out. Aluminium and sodium are determined gravimetrically as oxinate and triple acetate respectively. Fluoride is determined by a volumetric procedure after cation exchange separtion of soluble fluoride. Calcium and magnesium are determined by a sequential pH-metri titration. This report describes the details of the procedures and the results of these studies for two commercial cryolite samples. (author). 7 tabs

  7. Antimicrobial activity of Iranian propolis and its chemical composition

    Directory of Open Access Journals (Sweden)

    Yaghoubi M.J.

    2007-04-01

    Full Text Available The objective of this study was to investigate the antimicrobial activity of ethanol extract of Iranian propolis on some microorganisms using disc diffusion method. The chemical composition of the propolis was also investigated using thin layer chromatography and spectrophotometric methods. Ethanol extract of propolis showed activity only against Gram-positives and fungi, whereas no activity was observed against Gram-negatives. Thin layer chromatography screening revealed the presence of pinocembrine, caffeic acid, kaempferol, phenethyl caffeate, chrysin, and galangin in Iranian propolis. The total flavonoid and phenolic contents were 7.3% and 36%, respectively, which suggests that the strong antimicrobial activity of Iranian propolis may be due to high levels of phenolic and flavonoid compounds.

  8. Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, and fate of antifreezes and radionuclides

    Science.gov (United States)

    Neveu, Marc; Desch, Steven J.; Castillo-Rogez, Julie C.

    2017-09-01

    The geophysical evolution of many icy moons and dwarf planets seems to have provided opportunities for interaction between liquid water and rock (silicate and organic solids). Here, we explore two ways by which water-rock interaction can feed back on geophysical evolution: the production or consumption of antifreeze compounds, which affect the persistence and abundance of cold liquid; and the potential leaching into the fluid of lithophile radionuclides, affecting the distribution of a long-term heat source. We compile, validate, and use a numerical model, implemented with the PHREEQC code, of the interaction of chondritic rock with pure water and with C, N, S-bearing cometary fluid, thought to be the materials initially accreted by icy worlds, and describe the resulting equilibrium fluid and rock assemblages at temperatures, pressures, and water-to-rock ratios of 0-200 ° C, 1-1000 bar, and 0.1-10 by mass, respectively. Our findings suggest that water-rock interaction can strongly alter the nature and amount of antifreezes, resulting in solutions rich in reduced nitrogen and carbon, and sometimes dissolved H2, with additional sodium, calcium, chlorine, and/or oxidized carbon. Such fluids can remain partially liquid down to 176 K if NH3 is present. The prominence of Cl in solution seems to hinge on its primordial supply in ices, which is unconstrained by the meteoritical record. Equilibrium assemblages, rich in serpentine and saponite clays, retain thorium and uranium radionuclides unless U-Cl or U-HCO3 complexing, which was not modeled, significantly enhances U solubility. However, the radionuclide 40 K can be leached at high water:rock ratio and/or low temperature at which K is exchanged with ammonium in minerals. We recommend the inclusion of these effects in future models of the geophysical evolution of ocean-bearing icy worlds. Our simulation products match observations of chloride salts on Europa and Enceladus; CI chondrites mineralogies; the observation of

  9. Site-Specific Hydrogen Isotope Composition of Propane: Mass spectrometric methods, equilibrium temperature dependence, and kinetics of exchange

    Science.gov (United States)

    Xie, H.; Ponton, C.; Kitchen, N.; Lloyd, M. K.; Lawson, M.; Formolo, M. J.; Eiler, J. M.

    2016-12-01

    Intramolecular isotope ordering can constrain temperatures of synthesis, mechanisms of formation, and/or source substrates of organic compounds. Here we explore site-specific hydrogen isotope variations of propane. Statistical thermodynamic models predict that at equilibrium methylene hydrogen (-CH2-) in propane will be 10's of per mil higher in D/H ratio than methyl hydrogen (-CH3) at geologically relevant temperatures, and that this difference is highly temperature dependent ( 0.5-1 ‰/°C). Chemical-kinetic controls on site-specific D/H in propane could constrain the mechanisms, conditions and extents of propane synthesis or destruction. We have developed a method for measuring the difference in D/H ratio between methylene and methyl hydrogen in propane by gas source mass spectrometry. The data were measured using the Thermo Fisher Double Focusing Sector high resolution mass spectrometer (DFS), and involve comparison of the D/H ratios of molecular ion (C3H8+) and the ethyl fragmental ion (C2H5+). We demonstrate the accuracy and precision of this method through analysis of D-labeled and independently analyzed propanes. In the exchange experiments, propane was heated (100-200 oC) either alone or in the presence of D-enriched water (δD=1,1419 ‰ SMOW), with or without one of several potentially catalytic substrates for hours to weeks. Propane was found to exchange hydrogen with water vigorously at 200 °C in the presence of metal catalysts. In the presence of Ni catalyst, methylene hydrogen exchanges 2.5 times faster than methyl hydrogen. Hydrogen exchange in the presence of Pd catalyst is more effective and can equilibrate hydrogen isotope distribution on propane on the order of 7 days. Isotopic exchange in the presence of natural materials have also been tested, but is only measurable in the methylene group at 200 °C. High catalytic activity of Pd permits attainment of a bracketed, time-invariant equilibrium state that we use to calibrate the site

  10. Aerosol Size and Chemical Composition in the Canadian High Arctic

    Science.gov (United States)

    Chang, R. Y. W.; Hayes, P. L.; Leaitch, W. R.; Croft, B.; O'Neill, N. T.; Fogal, P.; Drummond, J. R.; Sloan, J. J.

    2015-12-01

    Arctic aerosol have a strong annual cycle, with winter months dominated by long range transport from lower latitudes resulting in high mass loadings. Conversely, local emissions are more prominent in the summer months because of the decreased influence of transported aerosol, allowing us to regularly observe both transported and local aerosol. This study will present observations of aerosol chemical composition and particle number size distribution collected at the Polar Environment Artic Research Laboratory and the Alert Global Atmospheric Watch Observatory at Eureka (80N, 86W) and Alert (82N, 62W), Nunavut, respectively. Summer time observations of the number size distribution reveal a persistent mode of particles centered between 30-50 nm, with occasional bursts of smaller particles. The non-refractory aerosol chemical composition, measured by the Canadian Network for the Detection of Atmospheric Change quadrupole aerosol mass spectrometer, is primarily organic, with contributions from both aged and fresher organic aerosol. Factor analysis will be conducted to better understand these sources. The site at Eureka is more susceptible to long range transport since it is at the top of a mountain ridge (610 m above sea level) and will be compared to the site at Alert on an elevated plain (200 m above sea level). This will allow us to determine the relative contributions from processes and sources at the sites at different elevations. Comparisons with aerosol optical depth and GEOS-Chem model output will also be presented to put these surface measurements into context with the overlying and regional atmosphere. Results from this study contribute to our knowledge of aerosol in the high Arctic.

  11. Mineral and chemical composition of rock core and surface gas composition in Horonobe Underground Research Laboratory project. Phase 1

    International Nuclear Information System (INIS)

    Hiraga, Naoto; Ishii, Eiichi

    2008-02-01

    The following three kinds of analyses were conducted for the 1st phase of the Horonobe Underground Research Laboratory Project. Mineral composition analysis of core sample. Whole rock chemical composition analysis of core sample. Surface gas composition analysis. This document summarizes the results of these analyses. (author)

  12. Passive dosing of polycyclic aromatic hydrocarbon (PAH) mixtures to terrestrial springtails: Linking mixture toxicity to chemical activities, equilibrium lipid concentrations, and toxic units

    DEFF Research Database (Denmark)

    Schmidt, Stine Nørgaard; Holmstrup, Martin; Smith, Kilian E. C.

    2013-01-01

    treatments, containing the polycyclic aromatic hydrocarbons (PAHs) naphthalene, phenanthrene, and pyrene. Springtail lethality was then linked to sum chemical activities (∑a), sum equilibrium lipid concentrations (∑Clipid eq.), and sum toxic units (∑TU). In each case, the effects of all 12 mixture treatments...... could be fitted to one sigmoidal exposure-response relationship. The effective lethal chemical activity (La50) of 0.027 was well within the expected range for baseline toxicity of 0.01-0.1. Linking the effects to the lipid-based exposure parameter yielded an effective lethal concentration (LClipid eq...

  13. Flaxseed hull: Chemical composition and antioxidant activity during development.

    Science.gov (United States)

    Herchi, Wahid; Al Hujaili, Abdullah D; Sakouhi, Faouzi; Sebei, Khaled; Trabelsi, Hajer; Kallel, Habib; Boukhchina, Sadok

    2014-01-01

    Changes in the chemical composition and antioxidant activity of flaxseed hull during maturation were investigated. P129 hull variety was studied at four maturation stages (St1, St2, St3, and St4). Significant variation in proximate composition and flaxseed hull oil characteristics were observed. A significant increase in the carbohydrates content of the hull was observed during development. The main methyl esters were linolenic acid (48.95 - 51.52 %), oleic acid (20.27-23.41%) and linoleic acid (15.62-17.70%). The highest polyunsaturated fatty acids (PUFA) were found to be 67.14 % at the first stage of maturity (St1). Flaxseed hull oil was of good quality, containing an abundance of omega-3 essential fatty acids. The iodine value increased, while the saponification value of oil decreased during seed development. The decrease in ascorbic acid content was steady. The maximum level of total phenolic acid content (128.3 mg/100 g oil) was reached at 7 DAF. The antioxidant activity of oilseed was assessed by means of 2, 2-diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging assay. Radical scavenging activity for green hull was 52.74% and mature hull was 69.32%.

  14. Chemical Composition of Iran's Pistacia atlantica Cold-Pressed Oil

    Directory of Open Access Journals (Sweden)

    M. Saber-Tehrani

    2013-01-01

    Full Text Available The lipid fraction of Pistacia atlantica seeds was extracted for the first time by means of cold-press technique and analyzed for its chemical composition. The fatty acids, sterols, triacylglycerols (TAG, tocopherols, polyphenols, and pigments were identified and their concentrations were determined by means of reversed-phase high-performance liquid chromatography (RP-HPLC and gas chromatography (GC. Because of its high content of unsaturated fatty acids, it might prove to be of value in diets and it may be used as edible cooking or salad oils or for margarine manufacture. Pistacia atlantica seed oil has the unique sterols and tocopherols content providing source of natural antioxidants. The main triacylglycerols were SLL + PLO, SOL + POO, OOLn + PLL, OOO, and SOO. This paper examined the phenolic fraction of Pistacia atlantica seed oil. Moreover, caffeic acid followed by cinnamic acid, pinoresinol, vanillin, p-Coumaric acid, ferulic acid, and o-Coumaric acid was also determined. This paper presents the first investigation of chlorophyll's and carotene's composition in Pistacia atlantica seed oil. Furthermore, pheophytin a was the major component, followed by luteoxanthin, neoxanthin, violaxanthin, lutein, lutein isomers, chlorophyll a, chlorophyll a′, and pheophytin a′ were also determined.

  15. Chemical composition of some wild peanut species (Arachis L.) seeds.

    Science.gov (United States)

    Grosso, N R; Nepote, V; Guzmán, C A

    2000-03-01

    Oil, protein, ash, and carbohydrate contents, iodine value, and fatty acid and sterol compositions were studied in seeds of Arachis trinitensis, A. chiquitana, A. kempff-mercadoi, A. diogoi, A. benensis, A. appressipila, A. valida, A. kretschmeri, A. helodes, A. kuhlmannii, A. williamsii, A. sylvestris, A. matiensis, A. pintoi, A. hoehnei, A. villosa, and A. stenosperma. Oil content was greatest in A.stenosperma (mean value = 51.8%). The protein level was higher in A. sylvestris (30.1%) and A. villosa (29.5%). Mean value of oleic acid varied between 30.6% (A. matiensis) and 46.8% (Arachis villosa), and linoleic acid oscillated between 34.1% (A. villosa) and 47.4% (A. appressipila). The better oleic-to-linoleic (O/L) ratio was exhibited by A. villosa (1.38). Some species showed higher concentration of behenic acid. The greatest level of this fatty acid was found in A. matiensis (6.2%). Iodine value was lower in A. valida (99.2). The sterol composition in the different peanut species showed higher concentration of beta-sitosterol (mean values oscillated between 55.7 and 60.2%) followed by campesterol (12.4-16. 5%), stigmasterol (9.7-13.3%), and Delta(5)-avenasterol (9.7-13.4%). The chemical quality and stability of oils (iodine value and O/L ratio) from wild peanut studied in this work are not better than those of cultivated peanut.

  16. Linking remotely sensed aerosol types to their chemical composition

    Science.gov (United States)

    Dawson, K. W.; Kacenelenbogen, M. S.; Johnson, M. S.; Burton, S. P.; Hostetler, C. A.; Meskhidze, N.

    2016-12-01

    Aerosol types measured during the Ship-Aircraft Bio-Optical Research (SABOR) experiment are related to GEOS-Chem model chemical composition. The application for this procedure to link model chemical components to aerosol type is desirable for understanding aerosol evolution over time. The Mahalanobis distance (DM) statistic is used to cluster model groupings of five chemical components (organic carbon, black carbon, sea salt, dust and sulfate) in a way analogous to the methods used by Burton et al. [2012] and Russell et al. [2014]. First, model-to-measurement evaluation is performed by collocating vertically resolved aerosol extinction from SABOR High Spectral Resolution LiDAR (HSRL) to the GEOS-Chem nested high-resolution data. Comparisons of modeled-to-measured aerosol extinction are shown to be within 35% ± 14%. Second, the model chemical components are calculation into five variables to calculate the DM and cluster means and covariances for each HSRL-retrieved aerosol type. The layer variables from the model are aerosol optical depth (AOD) ratios of (i) sea salt and (ii) dust to total AOD, mass ratios of (iii) total carbon (i.e. sum of organic and black carbon) to the sum of total carbon and sulfate (iv) organic carbon to black carbon, and (v) the natural log of the aerosol-to-molecular extinction ratio. Third, the layer variables and at most five out of twenty SABOR flights are used to form the pre-specified clusters for calculating DM and to assign an aerosol type. After determining the pre-specified clusters, model aerosol types are produced for the entire vertically resolved GEOS-Chem nested domain over the United States and the model chemical component distributions relating to each type are recorded. Resulting aerosol types are Dust/Dusty Mix, Maritime, Smoke, Urban and Fresh Smoke (separated into `dark' and `light' by a threshold of the organic to black carbon ratio). Model-calculated DM not belonging to a specific type (i.e. not meeting a threshold

  17. Physical properties and chemical composition of Segamat Kaolin, Johor, Malaysia

    International Nuclear Information System (INIS)

    Umar Hamzah; Learn, K.K.; Sahibin Rahim

    2010-01-01

    Kaolin is a source of secondary mineral as a product of a weathering process of primary minerals. Its main component is fine grain kaolinite (< 2 μm) and it also contains other elements such as aluminium and iron phyllosilicate as the pigment. Aluminium rich kaolin is light in colour with high plasticity and is normally used in the ceramic, plastic, paint, paper, pesticide, pharmacology and cosmetic industries. The physical and chemical characteristics of kaolins are important for its potential application. In this study, about 25 kaolin samples were hand-augered from depths of 1-2 m at Buloh Kasap Segamat, Johor, Malaysia. Chemical analysis carried out included determination of oxides and types of minerals by X-ray diffraction and X-ray fluorescence. Shrinkage rate, rupture modulus and water absorption rate tests were carried out in the physical properties analysis. Plastic and liquid limits of the kaolin were also measured for plastic index. The Segamat kaolin was light in colour due to its high silicate composition. The highest mineral content in the kaolin was kaolinite and quartz occurred as impurities. The low shrinkage rate showed that the kaolin was dense with little voids, hence very suitable for use in the ceramic industry. This kaolin has low water absorption, plasticity and durable according to the rupture modulus test. (author)

  18. Cosmetics chemical composition characterization by instrumental neutron activation analysis

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Ana Paula; Pereira, Gustavo Jose; Amaral, Angela Maria; Ferreira, Andrea Vidal, E-mail: ana_allves2008@hotmail.co [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil)

    2009-07-01

    Brazil is in the third position in the world's cosmetics market. It is an expanding and growing market where new products and manufacturing processes are in a constant and steady expansion. Therefore, it is mandatory that the composition of the products is well known in order to guarantee safety and quality of daily used cosmetics. The Brazilian National Health Surveillance Agency (ANVISA) has issued a resolution, RDC No. 48, March 16, 2006, which defines a 'List of Substances which can not be used in personal hygiene products, cosmetics and perfumes'. In this work, samples of locally manufactured and imported cosmetics (lipsticks, eye shadows, etc.) were analyzed using the Instrumental Neutron Activation Analysis technique. The samples were irradiated in the TRIGA IPR-R1 reactor of the Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN), on a 100kW thermal power, with a thermal neutron fluence rate about 8x10{sup 11}ncm{sup -2}s{sup -1}. The analysis has detected the chemical elements Br, Ba, Ga, Na, K, Sc, Fe, Cr, Zn, Sm, W, La, Rb, Cs, Ta, Ge, Co, U, Ti, V, Cl, Al, Mn and Cu. The concentrations of these elements are on a range from 5 to 3000mug.g{sup -1}. Some chemical elements observed in samples (Cl, Br, Cr, U) are included at ANVISA prohibitive list. (author)

  19. Chemical Composition and Hypotensive Effect of Campomanesia xanthocarpa

    Directory of Open Access Journals (Sweden)

    Liane Santariano Sant’Anna

    2017-01-01

    Full Text Available Campomanesia xanthocarpa is known in Brazil as Guabiroba and is popularly used for various diseases, such as inflammatory, renal, and digestive diseases and dyslipidemia. The aim of the study was to analyze the chemical composition and investigate the effects of aqueous extract of C. xanthocarpa on the blood pressure of normotensive rats, analyzing the possible action mechanism using experimental and in silico procedures. The extract was evaluated for total phenolic compounds and total flavonoid content. The chemical components were determined by HPLC analyses. Systolic and diastolic blood pressure and heart rate were measured with extract and drugs administration. The leaves of C. xanthocarpa presented the relevant content of phenolics and flavonoids, and we suggested the presence of chlorogenic acid, gallic acid, quercetin, and theobromine. The acute administration of aqueous extract of C. xanthocarpa has a dose-dependent hypotensive effect in normotensive rats, suggesting that the action mechanism may be mediated through the renin-angiotensin system by AT1 receptor blockade and sympathetic autonomic response. Docking studies showed models that indicated an interaction between chlorogenic acid and quercetin with the AT1 receptor (AT1R active site. The findings of these docking studies suggest the potential of C. xanthocarpa constituents for use as preventive agents for blood pressure.

  20. Cosmetics chemical composition characterization by instrumental neutron activation analysis

    International Nuclear Information System (INIS)

    Alves, Ana Paula; Pereira, Gustavo Jose; Amaral, Angela Maria; Ferreira, Andrea Vidal

    2009-01-01

    Brazil is in the third position in the world's cosmetics market. It is an expanding and growing market where new products and manufacturing processes are in a constant and steady expansion. Therefore, it is mandatory that the composition of the products is well known in order to guarantee safety and quality of daily used cosmetics. The Brazilian National Health Surveillance Agency (ANVISA) has issued a resolution, RDC No. 48, March 16, 2006, which defines a 'List of Substances which can not be used in personal hygiene products, cosmetics and perfumes'. In this work, samples of locally manufactured and imported cosmetics (lipsticks, eye shadows, etc.) were analyzed using the Instrumental Neutron Activation Analysis technique. The samples were irradiated in the TRIGA IPR-R1 reactor of the Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN), on a 100kW thermal power, with a thermal neutron fluence rate about 8x10 11 ncm -2 s -1 . The analysis has detected the chemical elements Br, Ba, Ga, Na, K, Sc, Fe, Cr, Zn, Sm, W, La, Rb, Cs, Ta, Ge, Co, U, Ti, V, Cl, Al, Mn and Cu. The concentrations of these elements are on a range from 5 to 3000μg.g -1 . Some chemical elements observed in samples (Cl, Br, Cr, U) are included at ANVISA prohibitive list. (author)

  1. Chemical Composition and Bioactivity of Essential Oil from Blepharocalyx salicifolius

    Science.gov (United States)

    Furtado, Fabiana Barcelos; Borges, Bruna Cristina; Teixeira, Thaise Lara; de Almeida Junior, Luiz Domingues; Alves, Fernanda Cristina Bérgamo; da Silva, Claudio Vieira

    2018-01-01

    Natural products represent a source of biologically active molecules that have an important role in drug discovery. The aromatic plant Blepharocalyx salicifolius has a diverse chemical constitution but the biological activities of its essential oils have not been thoroughly investigated. The aims of this paper were to evaluate in vitro cytotoxic, antifungal and antibacterial activities of an essential oil from leaves of B. salicifolius and to identify its main chemical constituents. The essential oil was extracted by steam distillation, chemical composition was determined by gas chromatography/mass spectrometry, and biological activities were performed by a microdilution broth method. The yield of essential oil was 0.86% (w/w), and the main constituents identified were bicyclogermacrene (17.50%), globulol (14.13%), viridiflorol (8.83%), γ-eudesmol (7.89%) and α-eudesmol (6.88%). The essential oil was cytotoxic against the MDA-MB-231 (46.60 μg·mL−1) breast cancer cell line, being more selective for this cell type compared to the normal breast cell line MCF-10A (314.44 μg·mL−1). Flow cytometry and cytotoxicity results showed that this oil does not act by inducing cell death, but rather by impairment of cellular metabolism specifically of the cancer cells. Furthermore, it presented antifungal activity against Paracoccidioides brasiliensis (156.25 μg·mL−1) but was inactive against other fungi and bacteria. Essential oil from B. salicifolius showed promising biological activities and is therefore a source of molecules to be exploited in medicine or by the pharmaceutical industry. PMID:29300307

  2. Chemical composition of sediments from White Sea, Russian Arctic

    Science.gov (United States)

    Gamza, Olga; Shevchenko, Vladimir; Novigatsky, Aleksandr

    2010-05-01

    The White Sea, the only Russian inland sea, is located on the north of outlying districts of the European part of Russia, belongs to Arctic Ocean. Area of water of sea occupies about 90 tousend square kilometers. The sea can be divided into some general parts: neck, funnel, basin and 4 Bays: Dvina Bay, Kandalaksha Bay, Mezen Bay and Onega Bay. The purpose of this work was geochemical mapping of the surface sediments of this area. The main tasks were: compilation data base of element composition of the surface sediments, geochemical mapping of each element, research of the anormal concentration of elements on the surface. To detect the content of chemical elements several methods were used: atomic absorption spectrometry (P.P. Shirshov Institute of Oceanology); neutron activation analysis (Vernadsky Institute of Geochemistry and Analytical Chemistry), total and organic carbon analysis, photometric method to detection Si, Al, P (P.P. Shirshov Institute of Oceanology). Bulk composition is one of the fundamental characteristics of sediments and bottom deposites of modern basins. Coarse-grained sediments with portion of pelitic component 80%). Character of elements distribution correlates with facial distribution of sediments from White Sea. According to litologic description, bottom surface of Dvina Bay is practically everywhere covered by layer of fine-grained sand. In the border area between Dvina Bay and White Sea basin on terraced subwater slope aleurite politic silts are abundant. They tend to exhange down the slope to clay silts. In Onega Bay fractions of non-deposition are observed. They are characterized by wide spread of thin blanket poorgraded sediments, which are likely to be relic. Relief of Kandalakscha Bay bottom is presented as alternation of abyssal fosses (near 300 m) with silles and elevations (roof owning to diagenetic contraction. Authors thank academic Lisitsyn for encourage, Andrey Apletalin for valuable help, and everybody, who helped in field

  3. The effects of using screencasting as a multimedia pre-training tool to manage the intrinsic cognitive load of chemical equilibrium instruction for advanced high school chemistry students

    Science.gov (United States)

    Musallam, Ramsey

    Chemistry is a complex knowledge domain. Specifically, research notes that Chemical Equilibrium presents greater cognitive challenges than other topics in chemistry. Cognitive Load Theory describes the impact a subject, and the learning environment, have on working memory. Intrinsic load is the facet of Cognitive Load Theory that explains the complexity innate to complex subjects. The purpose of this study was to build on the limited research into intrinsic cognitive load, by examining the effects of using multimedia screencasts as a pre-training technique to manage the intrinsic cognitive load of chemical equilibrium instruction for advanced high school chemistry students. A convenience sample of 62 fourth-year high school students enrolled in an advanced chemistry course from a co-ed high school in urban San Francisco were given a chemical equilibrium concept pre-test. Upon conclusion of the pre-test, students were randomly assigned to two groups: pre-training and no pre-training. The pre-training group received a 10 minute and 52 second pre-training screencast that provided definitions, concepts and an overview of chemical equilibrium. After pre-training both group received the same 50-minute instructional lecture. After instruction, all students were given a chemical equilibrium concept post-test. Independent sample t-tests were conducted to examine differences in performance and intrinsic load. No significant differences in performance or intrinsic load, as measured by ratings of mental effort, were observed on the pre-test. Significant differences in performance, t(60)=3.70, p=.0005, and intrinsic load, t(60)=5.34, p=.0001, were observed on the post-test. A significant correlation between total performance scores and total mental effort ratings was also observed, r(60)=-0.44, p=.0003. Because no significant differences in prior knowledge were observed, it can be concluded that pre-training was successful at reducing intrinsic load. Moreover, a significant

  4. Candidates Profile in FUVEST Exams from 2004 to 2013: Private and Public School Distribution, FUVEST Average Performance and Chemical Equilibrium Tasks Performance

    Directory of Open Access Journals (Sweden)

    R.S.A.P. Oliveira

    2014-08-01

    Full Text Available INTRODUCTION. Chemical equilibrium is recognized as a topic of several misconceptions. Its origins must be tracked from previous scholarship. Its impact on biochemistry learning is not fully described. A possible bulk of data is the FUVEST exam. OBJECTIVES: Identify students’ errors profile on chemical equilibrium tasks using public data from FUVEST exam. MATERIAL AND METHODS: Data analysis from FUVEST were: i Private and Public school distribution in Elementary and Middle School, and High School candidates of Pharmacy-Biochemistry course and total USP careers until the last call for enrollment (2004-2013; ii Average performance in 1st and 2nd parts of FUVEST exam of Pharmacy-Biochemistry, Chemistry, Engineering, Biological Sciences, Languages and Medicine courses and total enrolled candidates until 1st call for enrollment (2008- 2013; iii Performance of candidates of Pharmacy-Biochemistry, Chemistry, Engineering, Biological Sciences, Languages and Medicine courses and total USP careers in chemical equilibrium issues from 1st part of FUVEST (2011-2013. RESULTS AND DISCUSSION: i 66.2% of candidates came from private Elementary-Middle School courses and 71.8%, came from High School courses; ii Average grade over the period for 1st and 2nd FUVEST parts are respectively (in 100 points: Pharmacy-Biochemistry 66.7 and 61.2, Chemistry 65.9 and 58.9, Engineering 75.9 and 71.9, Biological Sciences 65.6 and 54.6, Languages 49.9 and 43.3, Medicine 83.5 and 79.5, total enrolled candidates 51,5 and 48.9; iii Four chemical equilibrium issues were found during 2011-2013 and the analysis of multiplechoice percentage distribution over the courses showed that there was a similar performance of students among them, except for Engineering and Medicine with higher grades, but the same proportional distribution among choices. CONCLUSION: Approved students came majorly from private schools. There was a different average performance among courses and similar on

  5. Chemical composition of olive oils of the cultivar Colombaia

    Directory of Open Access Journals (Sweden)

    Zunin, P.

    2005-12-01

    Full Text Available The chemical composition of monovarietal olive oils from the cultivar Colombaia was studied. Free acidity, peroxide value and UV absorbance attested to the good quality of the analyzed oils. Their fatty acid composition appeared to be quite different from the typical fatty acid profile of olive oils from Liguria but met the limits reported in the EC Regulations for olive oils. On the contrary, the amounts of Δ7-stigmastenol were often higher than the 0.5 % limit set by EC Regulations and total ß-sitosterol was below the minimum 93 % limit. The composition of polar compounds and of the volatile fraction was representative of the peculiar organoleptic character of these oils. Thus, the anomalous sterol composition of the monovarietal oils from the cultivar Colombaia calls for blending with other oils. Moreover, the use of these oils for the production of PDO oils “Riviera Ligure” must also be carefully controlled because it changes their nutritional and sensorial featuresEn este trabajo se ha estudiado la composición química de aceites de oliva mono-varietales de la variedad Colombaia. La acidez libre, el índice de peróxidos y la absorción UV confirmaron la buena calidad de los aceites analizados. Su composición en ácidos grasos resultó bastante diferente del perfil típico de ácidos grasos de los aceites de oliva virgen de la región de Liguria, pero se mantuvo dentro de los límites establecidos por los Reglamentos EC para aceites de oliva. Por otro lado, las cantidades de Δ7-estigmastenol resultaron normalmente superiores al 0.5 % del límite fijado por los Reglamentos EC y el ß-sitosterol total fue inferior al 93 % del límite mínimo. La composición en compuestos polares y de la fracción volátil confirmó las características organolépticas peculiares de estos aceites. Por tanto, la composición esterólica anómala de los aceites mono-varietales de la variedad Colombaia hace necesaria una mezcla con otros

  6. Mechanical properties of uniaxial natural fabric Grewia tilifolia reinforced epoxy based composites: Effects of chemical treatment

    CSIR Research Space (South Africa)

    Jayaramudu, J

    2014-07-01

    Full Text Available The effects of chemical treatment on the mechanical, morphological, and chemical resistance properties of uniaxial natural fabrics, Grewia tilifolia/epoxy composites, were studied. In order to enhance the interfacial bonding between the epoxy matrix...

  7. Composite-Material Tanks with Chemically Resistant Liners

    Science.gov (United States)

    DeLay, Thomas K.

    2004-01-01

    Lightweight composite-material tanks with chemically resistant liners have been developed for storage of chemically reactive and/or unstable fluids . especially hydrogen peroxide. These tanks are similar, in some respects, to the ones described in gLightweight Composite-Material Tanks for Cryogenic Liquids h (MFS-31379), NASA Tech Briefs, Vol. 25, No. 1 (January, 2001), page 58; however, the present tanks are fabricated by a different procedure and they do not incorporate insulation that would be needed to prevent boil-off of cryogenic fluids. The manufacture of a tank of this type begins with the fabrication of a reusable multisegmented aluminum mandrel in the shape and size of the desired interior volume. One or more segments of the mandrel can be aluminum bosses that will be incorporated into the tank as end fittings. The mandrel is coated with a mold-release material. The mandrel is then heated to a temperature of about 400 F (approximately equal to 200 C) and coated with a thermoplastic liner material to the desired thickness [typically approxiamtely equal to 15 mils (approximately equal to 0.38 mm)] by thermal spraying. In the thermal-spraying process, the liner material in powder form is sprayed and heated to the melting temperature by a propane torch and the molten particles land on the mandrel. The sprayed liner and mandrel are allowed to cool, then the outer surface of the liner is chemically and/or mechanically etched to enhance bonding of a composite overwrap. The etched liner is wrapped with multiple layers of an epoxy resin reinforced with graphite fibers; the wrapping can be done either by manual application of epoxy-impregnated graphite cloth or by winding of epoxy-impregnated filaments. The entire assembly is heated in an autoclave to cure the epoxy. After the curing process, the multisegmented mandrel is disassembled and removed from inside, leaving the finished tank. If the tank is to be used for storing hydrogen peroxide, then the liner material

  8. Isothermal Vapor-Liquid Equilibrium in the Quaternary Water + 2-Propanol + Acetic Acid + Isopropyl Acetate System with Chemical Reaction

    Czech Academy of Sciences Publication Activity Database

    Teodorescu, M.; Aim, Karel; Wichterle, Ivan

    2001-01-01

    Roč. 46, č. 2 (2001), s. 261-266 ISSN 0021-9568 R&D Projects: GA ČR GA203/98/1446 Institutional research plan: CEZ:AV0Z4072921 Keywords : vapor-liquid equilibrium * quaternary water Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.960, year: 2001

  9. Chemical, mechanical and biological properties of contemporary composite surface sealers.

    Science.gov (United States)

    Anagnostou, Maria; Mountouris, George; Silikas, Nick; Kletsas, Dimitris; Eliades, George

    2015-12-01

    To evaluate the chemical, mechanical, and biological properties of modern composite surface sealers (CSS) having different compositions. The CSS products tested were Biscover LV (BC), Durafinish (DF), G-Coat Plus (GC), and Permaseal (PS). The tests performed were: (A): degree of conversion (DC%) by ATR-FTIR spectroscopy; (B): thickness of O2-inhibition layer by transmission optical microscopy; (C): surface hardness, 10 min after irradiation and following 1 week water storage, employing a Vickers indenter (VHN); (D): color (ΔE*) and gloss changes (ΔGU) after toothbrush abrasion, using L*a*b* colorimetry and glossimetry; (E): accelerated wear (GC,PS only) by an OHSU wear simulator plus 3D profilometric analysis, and (F): cytotoxicity testing of aqueous CSS eluents on human gingival fibroblast cultures employing the methyl-(3)H thymidine DNA labeling method. Statistical analyses included 1-way (A, B, ΔE*, ΔGU) and 2-way (C, F) ANOVAs, plus Tukey post hoc tests. Student's t-test was used to evaluate the results of the accelerated wear test (α=0.05 for all). The rankings of the statistical significant differences were: (A) PS (64.9)>DF,BC,GC (56.1-53.9) DC%; (B) DF,PS (12.3,9.8)>GC,BC (5.2,4.8) μm; (C): GC (37.6)>BC,DF (32.6,31.1)>PS (26.6) VHN (10 min/dry) and BC,DF (29.3,28.7)>GC(26.5)>PS(21.6) VHN (1w/water), with no significant material/storage condition interaction; (D): no differences were found among GC,DF,BC,PS (0.67-1.11) ΔE*, with all values within the visually acceptable range and PS,BC (32.8,29.4)>GC,DF (19.4,12.9) ΔGU; (E): no differences were found between GC and PS in volume loss (0.10,0.11 mm(3)), maximum (113.9,130.5 μm) and mean wear depths (30.3,27.5 μm); (F): at 1% v/v concentration, DF showed toxicity (23% vital cells vs 95-102% for others). However, at 5% v/v concentration DF (0%) and BC (9%) were the most toxic, whereas GC (58%) and PS (56%) showed moderate toxicity. Important chemical, mechanical, and biological properties exist among

  10. Chemical composition and antioxidant activities of Broussonetia papyrifera fruits.

    Directory of Open Access Journals (Sweden)

    Jie Sun

    Full Text Available Fruits of Broussonetia papyrifera from South China were analyzed for their total chemical composition, and antioxidant activities in ethanol and aqueous extracts. In the fruit of this plant, the crude protein, crude fat and carbohydrates was 7.08%, 3.72% and 64.73% of dry weight, respectively. The crude protein, crude fat and carbohydrates were 15.71%, 20.51% and 36.09% of dry weight, respectively. Fatty acid and amino acid composition of the fruit were analyzed. Unsaturated fatty acid concentration was 70.6% of the total fatty acids. The percentage of the essential amino acids (EAAs was 40.60% of the total amino acids. Furthermore, B. papyrifera fruit are rich in many mineral elements and vitamins. Total phenolic content was assessed using the Folin-Ciocalteau assay, whereas antioxidant activities were assessed by measuring the ability of the two extracts to scavenge DPPH radicals, inhibit peroxidation, and chelate ferric ions. Their reducing power was also assessed. Results indicated that the aqueous extract of B. papyrifera was a more potent reducing agent and radical-scavenger than the ethanol extract. GC-MS analysis of the ethanol extract showed the presence of some acid-containing compounds. The changes in total phenolic content and antioxidant capacity in B. papyrifera from four different regions grown under normal conditions were assessed. The antioxidant activity of different extracts was positively associated with their total phenolic content. These results suggest that the fruit of B. papyrifera could be used in dietary supplement preparations, or as a food additive, for nutritional gain, or to prevent oxidation in food products.

  11. Chemical and isotopic composition of precipitations in Syria

    International Nuclear Information System (INIS)

    Abou Zakhem, B.; Hafez, R.

    2007-05-01

    The objective of this study is to determine isotopic characteristics of precipitation, the climatic and geographical conditions affecting isotopic composition in order to obtain the input function of groundwater to evaluate the water resources.13 meteoric stations were selected in Syria for cumulative monthly rainfall sampling during two hydrological cycles; 1991-1992 and 1992-1993. The chemical and isotopic compositions of monthly precipitation were studied. The winter and spring rainfall isotopic characteristics were determined, in addition to the Syrian meteoric line (SMWL) was estimated with a slope of 6.62 and that of both Syria and Jordan of 6.73. The effect of climatic factors as temperature and relative air humidity on oxygen-18, deuterium and d-excess were studied and it was found that the relationship between temperature and oxygen-18 and deuterium is a positive linear correlation; however, it is a negative correlation with d-excess. The mean seasonal variation amplitude of 18 O was about 6%, and the amount effect on isotopic content of precipitation was studied. The geographic factors and its affect on isotopic contents of precipitation such as altitude were considered, furthermore, the isotopic gradient with altitude was determined for both oxygen-18 and deuterium (-0.14 % and -0.84% /100m respectively). The spatial distribution of oxygen-18, deuterium, tritium and d-excess indicted the effect of mountain chains and gaps between mountains on the isotopic content, the continental effect on tritium build-up by about 33% per 100 Km from the coast. The increase of d-excess values towards the south west proves the eastern Mediterranean climate type over this region.(author)

  12. Chemical composition of felt-tip pen inks.

    Science.gov (United States)

    Germinario, Giulia; Garrappa, Silvia; D'Ambrosio, Valeria; van der Werf, Inez Dorothé; Sabbatini, Luigia

    2018-01-01

    Felt-tip pens are frequently used for the realization of sketches, drawings, architectural projects, and other technical designs. The formulations of these inks are usually rather complex and may be associated to those of modern paint materials where, next to the binding medium and pigments/dyes, solvents, fillers, emulsifiers, antioxidants, plasticizers, light stabilizers, biocides, and so on are commonly added. Felt-tip pen inks are extremely sensitive to degradation and especially exposure to light may cause chromatic changes and fading. In this study, we report on the complete chemical characterization of modern felt-tip pen inks that are commercially available and commonly used for the realization of artworks. Three brands of felt-tip pens (Faber-Castell, Edding, and Stabilo) were investigated with complementary analytical techniques such as thin-layer chromatography (TLC), VIS-reflectance spectroscopy, μ-Raman spectroscopy, surface-enhanced Raman spectroscopy (SERS), pyrolysis-gas chromatography-mass spectrometry (Py-GC-MS), GC-MS, and Fourier transform infrared (FTIR) spectroscopy. The use of TLC proved to be very powerful in the study of complex mixtures of synthetic dyes. First derivatives of the reflectance spectra acquired on the TLC spots were useful in the preliminary identification of the dye, followed by Raman spectroscopy and SERS, which allowed for the unambiguous determination of the chemical composition of the pigments (phthalocyanines, dioxazines, and azo pigments) and dyes (azo dyes, triarylmethanes, xanthenes). FTIR spectroscopy was used especially for the detection of additives, as well as for confirming the nature of solvents and dyes/pigments. Finally, (Py-)GC-MS data provided information on the binders (styrene-acrylic resins, plant gums), solvents, and additives, as well as on pigments and dyes.

  13. Kinetics and equilibrium models for the sorption of tributyltin to nZnO, activated carbon and nZnO/activated carbon composite in artificial seawater

    International Nuclear Information System (INIS)

    Ayanda, Olushola S.; Fatoki, Olalekan S.; Adekola, Folahan A.; Ximba, Bhekumusa J.

    2013-01-01

    Highlights: • Removal of tributyltin from artificial seawater using nZnO/activated carbon and its precursors was studied. • Detailed equilibrium and kinetic studies were reported. • Adsorption conditions were optimized and applied to natural seawater. • Higher removal efficiency of TBT was obtained for the composite and activated carbon except nZnO. • TBT concentration was determine by GC-FPD following derivatization. -- Abstract: The removal of tributyltin (TBT) from artificial seawater using nZnO, activated carbon and nZnO/activated carbon composite was systematically studied. The equilibrium and kinetics of adsorption were investigated in a batch adsorption system. Equilibrium adsorption data were analyzed using Langmuir, Freundlich, Temkin and Dubinin–Radushkevich (D–R) isotherm models. Pseudo first- and second-order, Elovich, fractional power and intraparticle diffusion models were applied to test the kinetic data. Thermodynamic parameters such as ΔG°, ΔS° and ΔH° were also calculated to understand the mechanisms of adsorption. Optimal conditions for the adsorption of TBT from artificial seawater were then applied to TBT removal from natural seawater. A higher removal efficiency of TBT (>99%) was obtained for the nZnO/activated carbon composite material and for activated carbon but not for nZnO

  14. The Chemical Composition of Fogs and Clouds in Southern California.

    Science.gov (United States)

    Munger, James William

    Fog and clouds are frequent occurrences in Southern California. Their chemical composition is of interest due to their potential role in the transformation of sulfur and nitrogen oxides to sulfuric and nitric acid and in the subsequent deposition of those acids. In addition, cloud and fog droplets may be involved in the chemistry of low-molecular-weight carboxylic acids and carbonyl compounds. The major inorganic species in cloud and fogwater samples were NH_4^+, H ^+, NO_3^-, and SO_4^{2-}. Concentrations in fogwater samples were 1-10 times 10^ {-3} M; pH values ranged from ~eq2 to 6. Nitrate usually exceeded sulfate. Acidity depended on the availability of of NH_3 from agricultural operations. Stratus cloudwater had somewhat lower concentrations; pH values were in the range 3-4. The major factors accounting for variation in fog- or cloudwater composition were the preexisting aerosol and gas concentrations and variations in liquid water content. Deposition and entrainment or advection of different air masses were also important during extended cloud or fog episodes. The droplet size dependence of cloudwater composition was investigated on one occasion in an intercepted coastal stratus clouds. The observations were consistent with the hypothesis that small droplets form on small secondary aerosol composed of H_2SO _4, HNO_3, and their NH_4^+ salts, while large droplets form on large sea-salt and soil-dust aerosol. Species that can exist in the gas phase, such as HCl and HNO _3, may be found in either droplet-size fraction. Concentrations of S(IV) and CH_2 O in the range 100-1000 μm were observed in fogwater from urban sites in Southern California. Lower concentrations were observed in stratus clouds. The high levels of S(IV) and CH_2 O were attributed to the formation of hydroxymethanesulfonate (HMSA), the S(IV) adduct of CH_2O. Direct measurement of HMSA in fogwater samples from Bakersfield, CA were made by ion-pairing chromatography. Glyoxal and methylglyoxal

  15. Soursop (Annona muricata) vinegar production and its chemical compositions

    Science.gov (United States)

    Ho, Chin Wai; Lazim, Azwan Mat; Fazry, Shazrul; Zaki, Umi Kalsum Hj Hussain; Lim, Seng Joe

    2016-11-01

    Vinegar is a liquid product that undergoes double fermentations, which are alcoholic and acetous fermentation. Sugar source was converted to ethanol in alcoholic fermentation, meanwhile ethanol was oxidised to acetic acid during acetous fermentation. Soursop (Annona muricata) was the starting material in this study, as it is easily available in Malaysia. Its highly aromatic, juicy and distinctive flavours enables the production of high quality vinegar. The objective of this research is to produce good quality soursop vinegar as an innovative method to preserve and utilise the soursop fruit in Malaysia and to determine its chemical compositions. It was found that the sugar content reduces over time, and it is inversely proportional to the ethanol concentration, due to the production of ethanol from sugar. Acetic acid was also found to increase with increasing fermentation time. pH showed no significant difference (p>0.05) in the reduction of sugar and the production of ethanol. However, significantly higher (p 0.05) in Vitamin C contents in all soursop vinegar samples produced using different treatments.

  16. Chemical composition of biomass generated in the guava tree pruning

    Science.gov (United States)

    Camarena-Tello, Julio César; Rocha-Guzmán, Nuria Elizabeth; Gallegos-Infante, José Alberto; González-Laredo, Rubén Francisco; Pedraza-Bucio, Fabiola Eugenia; López-Albarrán, Pablo; Herrera-Bucio, Rafael; Rutiaga-Quiñones, José Guadalupe

    2015-01-01

    Psidium guajava L. (Myrtaceae) is a native plant of Central America and is now widely cultivated in many tropical regions of the world for the fruit production. In Mexico, in the guava orchards common practices to control fruit production are: water stress, defoliation and pruning. In this study, we report the chemical composition of the biomass (branches and leaves) generated in the pruning practices. The results ranged as follows: pH (4.98-5.88), soda solubility (39.01-70.49 %), ash (1.87-8.20 %); potassium and calcium were the major inorganic elements in ash. No heavy metals were detected in the studied samples; total solubility (15.21-46.60 %), Runkel lignin (17.77-35.26 %), holocellulose (26.56 -69.49 %), α-cellulose (15.53-35.36 %), hemicelluloses (11.02-34.12 %), tannins in aqueous extracts (3.81-9.06 %), and tannins in ethanolic extracts (3.42-15.24 %). PMID:26417359

  17. Chemical and isotopic composition of precipitations in Syria

    International Nuclear Information System (INIS)

    Abou Zakhem, B.; Hafez, R.

    2008-01-01

    13 meteoric stations were selected in syria for cumulative monthly rainfall sampling during two hydrological cycles; 1991-1992 and 1992-1993. The chemical and isotopic compositions of monthly precipitation were studied. The winter and spring rainfall isotopic characteristics were determined, in addition to the syrian or local meteoric line (SMWL) was estimated with a slope of 6.63 and that of both syria and Jordan of 6.73. The effect of climatic factors as temperature and relative air humidity on oxygen-18, deuterium and d-excess were studied and it was found that the relationship between temperature and oxygen-18 and deuterium is a positive linear correlation; however, it is a negative correlation with d-excess. The mean seasonal variation amplitude was determined by 6%, and the amount effect on isotopic content of precipitation was studied. The geographic factors and its affect on isotopic contents of precipitation such as altitude were considered, furthermore, the isotopic gradient with altitude was determined for both oxygen-18 and deuterium (-0.14% and - 0.84%/100 m elevation respectively). The spatial variability of oxygen-18, deuterium, tritium and d-excess indicted the effect of mountain chains and gaps between mountains on the isotopic content of precipitation, the continental effect on tritium build-up by about 33% per 100 Km from the coast. The increase of d-excess values towards the south west proves the eastern mediterranean climate type over this region. (author)

  18. Brazilian kefir: structure, microbial communities and chemical composition

    Science.gov (United States)

    Magalhães, Karina Teixeira; de Melo Pereira, Gilberto Vinícius; Campos, Cássia Roberta; Dragone, Giuliano; Schwan, Rosane Freitas

    2011-01-01

    Microbial ecology and chemical composition of Brazilian kefir beverage was performed. The microorganisms associated with Brazilian kefir were investigated using a combination of phenotypic and genotypic methods. A total of 359 microbial isolates were identified. Lactic acid bacteria (60.5%) were the major isolated group identified, followed by yeasts (30.6%) and acetic acid bacteria (8.9%). Lactobacillus paracasei (89 isolates), Lactobacillus parabuchneri (41 isolates), Lactobacillus casei (32 isolates), Lactobacillus kefiri (31 isolates), Lactococcus lactis (24 isolates), Acetobacter lovaniensis (32 isolates), Kluyveromyces lactis (31 isolates), Kazachstania aerobia (23 isolates), Saccharomyces cerevisiae (41 isolates) and Lachancea meyersii (15 isolates) were the microbial species isolated. Scanning electron microscopy showed that the microbiota was dominated by bacilli (short and curved long) cells growing in close association with lemon-shaped yeasts cells. During the 24 h of fermentation, the protein content increased, while lactose and fat content decreased. The concentration of lactic acid ranged from 1.4 to 17.4 mg/ml, and that of acetic acid increased from 2.1 to 2.73 mg/ml. The production of ethanol was limited, reaching a final mean value of 0.5 mg/ml. PMID:24031681

  19. Chemical composition dependence of exposure buildup factors for some polymers

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Tejbir [Department of Physics, S.D.D.I.E.T., Barwala, District Panchkula, Haryana 134 118 (India)], E-mail: tejbir.s@rediffmail.com; Kumar, Naresh [Department of Physics, Lovely Professional University, Phagwara 144 402 (India)], E-mail: naresh20dhiman@yahoo.com; Singh, Parjit S. [Department of Physics, Punjabi University, Patiala 147 002 (India)], E-mail: dr_parjit@hotmail.com

    2009-01-15

    Exposure buildup factors for some polymers such as poly-acrylo-nitrile (PAN), poly-methyl-acrylate (PMA), poly-vinyl-chloride (PVC), synthetic rubber (SR), tetra-fluro-ethylene (Teflon) have been computed using the G.P. fitting method in the energy range of 0.015-15.0 MeV, up to the penetration of 40 mean free paths (mfp). The variation of exposure buildup factors for all the selected polymers with incident photon energy at the fixed penetration depths has been studied, mainly emphasizing on chemical composition (equivalent atomic number) of the selected polymers. It has been observed that for the lower penetration depths (below 10 mfp), the exposure buildup factor decreases with the increase in equivalent atomic number of the selected polymers at all the incident photon energies. However, at the penetration depth of 10 mfp and incident photon energy above 3 MeV, the exposure buildup factor becomes almost independent of the equivalent atomic number of the selected polymers. Further, above the fixed penetration depth of 15 mfp of the selected polymers and above the incident photon energy of 3 MeV, reversal in the trend has been observed, i.e., the exposure buildup factor increases with the increase in equivalent atomic number.

  20. Chemical composition dependence of exposure buildup factors for some polymers

    International Nuclear Information System (INIS)

    Singh, Tejbir; Kumar, Naresh; Singh, Parjit S.

    2009-01-01

    Exposure buildup factors for some polymers such as poly-acrylo-nitrile (PAN), poly-methyl-acrylate (PMA), poly-vinyl-chloride (PVC), synthetic rubber (SR), tetra-fluro-ethylene (Teflon) have been computed using the G.P. fitting method in the energy range of 0.015-15.0 MeV, up to the penetration of 40 mean free paths (mfp). The variation of exposure buildup factors for all the selected polymers with incident photon energy at the fixed penetration depths has been studied, mainly emphasizing on chemical composition (equivalent atomic number) of the selected polymers. It has been observed that for the lower penetration depths (below 10 mfp), the exposure buildup factor decreases with the increase in equivalent atomic number of the selected polymers at all the incident photon energies. However, at the penetration depth of 10 mfp and incident photon energy above 3 MeV, the exposure buildup factor becomes almost independent of the equivalent atomic number of the selected polymers. Further, above the fixed penetration depth of 15 mfp of the selected polymers and above the incident photon energy of 3 MeV, reversal in the trend has been observed, i.e., the exposure buildup factor increases with the increase in equivalent atomic number

  1. Chemical compositions and antioxidant activity of Heracleum persicum essential oil

    Directory of Open Access Journals (Sweden)

    Maryam Gharachorloo

    2018-02-01

    Full Text Available ABSTRACT In this study essential oil of the aerial parts of Heracleum persicum a spice widely used in Iran was isolated by conventional hydrodistillation (HD and microwave-assisted hydrodistillation (MAHD techniques. The extraction yield was determined and the chemical compositions of essential oils were identified by the application of gas chromatography/mass spectrometry (GC/MS. The antioxidant activity was determined by two different methods: 1,1-diphenyl-2-picrylhydrazyl (DPPH free radical scavenging and oven test methods. Although the main compounds of essential oils by the both extraction methods were similar, the essential oil extracted by HD with lower extraction efficiency showed more diverse compounds. The evaluation of antioxidant activity of the essential oil measured by delay in sunflower oil oxidation indicated that the antioxidant activity was dependent on the concentration which increased when higher concentrations of the essential oils were applied. The results of DPPH radical assay also indicated that the percentage of inhibition increased with increasing of essential oil concentration and IC50 value for essential oil extracted by MAHD method was obtained 1.25 mg/mL. Therefore the Heracleum persicum essential oil might be recommended for use as a flavoring agent and a source of natural antioxidants in functional foods, formulation of the supplements and in medicinal due to numerous pharmacological activities.

  2. Brazilian kefir: structure, microbial communities and chemical composition

    Directory of Open Access Journals (Sweden)

    Karina Teixeira Magalhães

    2011-06-01

    Full Text Available Microbial ecology and chemical composition of Brazilian kefir beverage was performed. The microorganisms associated with Brazilian kefir were investigated using a combination of phenotypic and genotypic methods. A total of 359 microbial isolates were identified. Lactic acid bacteria (60.5% were the major isolated group identified, followed by yeasts (30.6% and acetic acid bacteria (8.9%. Lactobacillus paracasei (89 isolates, Lactobacillus parabuchneri (41 isolates, Lactobacillus casei (32 isolates, Lactobacillus kefiri (31 isolates, Lactococcus lactis (24 isolates, Acetobacter lovaniensis (32 isolates, Kluyveromyces lactis (31 isolates, Kazachstania aerobia (23 isolates, Saccharomyces cerevisiae (41 isolates and Lachancea meyersii (15 isolates were the microbial species isolated. Scanning electron microscopy showed that the microbiota was dominated by bacilli (short and curved long cells growing in close association with lemon-shaped yeasts cells. During the 24 h of fermentation, the protein content increased, while lactose and fat content decreased. The concentration of lactic acid ranged from 1.4 to 17.4 mg/ml, and that of acetic acid increased from 2.1 to 2.73 mg/ml. The production of ethanol was limited, reaching a final mean value of 0.5 mg/ml.

  3. Chemical composition and functional characterisation of commercial pumpkin seed oil.

    Science.gov (United States)

    Procida, Giuseppe; Stancher, Bruno; Cateni, Francesca; Zacchigna, Marina

    2013-03-30

    Pumpkin (Cucurbita pepo L.) seed oil is a common product in Slovenia, Hungary and Austria and is considered a preventive agent for various pathologies, particularly prostate diseases. These properties are related to its high content of carotenoids and liposoluble vitamins. In this study the carotenoid (lutein and zeaxanthin), vitamin E (α- and γ-tocopherol) and fatty acid contents of 12 samples of commercial pumpkin seed oil were investigated together with the composition of the volatile fraction resulting from the roasting process. The aromatic profile obtained from the commercial samples was directly related to the intensity of the roasting process of the crushed pumpkin seeds. The roasting temperature played a crucial role in the concentrations of volatile substances originating from Strecker degradation, lipid peroxidation and Maillard reaction. The findings suggest that high-temperature roasting leads to the production of an oil with intense aromatic characteristics, while mild conditions, generally employed to obtain an oil with professed therapeutic characteristics, lead to a product with minor characteristic pumpkin seed oil aroma. The nutraceutical properties of the product are confirmed by the high content of α- and γ-tocopherol and carotenoids. © 2012 Society of Chemical Industry.

  4. Chemical composition and biological properties of Satureja avromanica Maroofi.

    Science.gov (United States)

    Abdali, Elham; Javadi, Shima; Akhgari, Maryam; Hosseini, Seyran; Dastan, Dara

    2017-03-01

    Satureja avromanica is an indigenous plant which is frequently used as a spice in Avraman-Kurdistan region of Iran. The present study aimed to investigate the chemical composition, antimicrobial and antioxidant properties of the S. avromanica . In addition, rosmarinic acid and total phenolic content of S. avromanica was assessed by spectrophotometric method and HPTLC. The essential oil and methanolic extract were isolated by hydrodistillation and maceration methods, respectively. A total of 32 compounds representing 98.6% of the essential oil were identified by GC-MS and GC-FID. The main constituents were n -pentacosane (23.8%), spathulenol (11.5%), β-bourbonen (11.3%) and n -docosane (11.0%). The antibacterial activity of samples were carried out by disc diffusion method and evaluate the minimal inhibitory concentration (MIC) essential oil and methanolic extract were found to be effective against Staphylococcus aureus , Bacillus cereus and Bacillus pumilus . The highest scavenging activity was found for methanolic extract of S. avromanica (21.58 µg/mL) and the total phenolics of methanolic extract of S. avromanica was 95.3 mg GAE/g. The rosmarinic acid content of S. avromanica methanolic extract was 0.83 mg/g plant. Antioxidant activity and rosmarininc acid content of S. avromanica suggests that the essential oil and methanolic extract of S. avromanica has great potential for application as a natural antimicrobial and antioxidant agent to preserve food.

  5. Chemical composition and antioxidant activity of two strawberry cultivars

    Directory of Open Access Journals (Sweden)

    Đilas Sonja M.

    2011-01-01

    Full Text Available The macro- and micro-chemical composition, as well as antioxidant activity of two strawberry cultivars, Marmolada and Clery, were studied. Results showed a noticeable difference in the sugar, protein and pectin contents. Clery had 6.92% and Marmolada 4.93% of total sugar. Also, protein and pectin contents were higher in the Clery cultivar. No significant difference was observed in acidity, as well as in ash and cellulose content. Marmolada had a higher content of total phenolics and flavonoids (228.04 mg GAE /100 g FW and 136.01 mg RE/100 g FW, respectively . The anthocyanins content in Marmolada (32.0 mg CGE/100 g FW was slightly lower than in Clery (36.0 mg CGE/100 g FW. The antioxidant activity was evaluated spectrophotometrically, using 2,2-diphenyl- 1-picrylhydrazyl (DPPH radical scavenging activity assay. The DPPH free radical scavenging activity, expressed as EC50 value, of Marmolada (0.77 mg/ml was higher than of Clery (0.83 mg/ml. There was a significant positive correlation (R2>0.90 between the concentration of phenolics/flavonoids/anthocyanins and DPPH radical scavenging activity of both strawberry cultivars. These results also showed that the antioxidant value of 100 g FW Marmolada and Clery is equivalent to 237.91 mg and 219.01 mg of vitamin C, respectively.

  6. Chemical Composition, Antifungal and Insecticidal Activities of Hedychium Essential Oils

    Directory of Open Access Journals (Sweden)

    Kanniah Rajasekaran

    2013-04-01

    Full Text Available The antimicrobial properties of essential oils have been documented, and their use as “biocides” is gaining popularity. The aims of this study were to analyze the chemical composition and assess the biological activities of Hedychium essential oils. Oils from 19 Hedychium species and cultivars were analyzed by gas chromatography (GC and gas chromatography-mass spectrometry (GC-MS techniques. The antifungal and insecticidal activities of these oils were tested against Colletotrichum acutatum, C. fragariae, and C. gloeosporioides, and three insects, the azalea lace bug (Stephanitis pyrioides, the yellow fever mosquito (Aedes aegypti, and the red imported fire ant (Solenopsis invicta. Hedychium oils were rich in monoterpenes and sesquiterpenes, especially 1,8-cineole (0.1%–42%, linalool (<0.1%–56%, a-pinene (3%–17%, b-pinene (4%–31%, and (E-nerolidol (0.1%–20%. Hedychium oils had no antifungal effect on C. gloeosporioides, C. fragariae, and C. acutatum, but most Hedychium oils effectively killed azalea lace bugs. The oils also show promise as an adult mosquito repellent, but they would make rather poor larvicides or adulticides for mosquito control. Hedychium oils acted either as a fire ant repellent or attractant, depending on plant genotype and oil concentration.

  7. Essential oil of Algerian Eucalyptus citriodora: Chemical composition, antifungal activity.

    Science.gov (United States)

    Tolba, H; Moghrani, H; Benelmouffok, A; Kellou, D; Maachi, R

    2015-12-01

    Essential oil of Eucalyptus citriodora is a natural product which has been attributed for various medicinal uses. In the present investigation, E. citriodora essential oil was used to evaluate its antifungal effect against medically important dermatophytes. Essential oil from the Algerian E. citriodora leaves was analyzed by GC and GC/MS. The antifungal effect of E. citriodora essential oil was evaluated against four dermatophytes: Microsporum canis, Microsporum gypseum, Trichophyton mentagrophytes, Trichophyton rubrum using disc diffusion method, disc volatilization method, and agar dilution method. The chemical composition of the oil revealed the presence of 22 compounds accounting for 95.27% of the oil. The dominant compounds were citronellal (69.77%), citronellol (10.63%) and isopulegol (4.66%). The disc diffusion method, MIC and MFC determination, indicated that E. citriodora essential oil had a higher antifungal potential against the tested strains with inhibition zone diameter which varied from (12 to 90mm) and MIC and MFC values ranged from (0.6 to 5μL/mL and 1.25 to 5μL/mL) respectively. The M. gypseum was the most resistant to the oil. The results of the present study indicated that E. citriodora essential oil may be used as a new antifungal agent recommended by the pharmaceutical industries. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

  8. Pinus Roxburghii essential oil anticancer activity and chemical composition evaluation.

    Science.gov (United States)

    Sajid, Arfaa; Manzoor, Qaisar; Iqbal, Munawar; Tyagi, Amit Kumar; Sarfraz, Raja Adil; Sajid, Anam

    2018-01-01

    The present study was conducted to appraise the anticancer activity of Pinus roxburghii essential oil along with chemical composition evaluation. MTT assay revealed cytotoxicity induction in colon, leukemia, multiple myeloma, pancreatic, head and neck and lung cancer cells exposed to essential oil. Cancer cell death was also observed through live/dead cell viability assay and FACS analysis. Apoptosis induced by essential oil was confirmed by cleavage of PARP and caspase-3 that suppressed the colony-forming ability of tumor cells and 50 % inhibition occurred at a dose of 25 μg/mL. Moreover, essential oil inhibited the activation of inflammatory transcription factor NF-κB and inhibited expression of NF-κB regulated gene products linked to cell survival (survivin, c-FLIP, Bcl-2, Bcl-xL, c-Myc, c-IAP2), proliferation (Cyclin D1) and metastasis (MMP-9). P. roxburghii essential oil has considerable anticancer activity and could be used as anticancer agent, which needs further investigation to identify and purify the bioactive compounds followed by in vivo studies.

  9. Comparing Chemical Compositions of Dwarf Elliptical Galaxies and Globular Clusters

    Science.gov (United States)

    Chu, Jason; Sparkman, Lea; Toloba, Elisa; Guhathakurta, Puragra

    2015-01-01

    Because of their abundance in cluster environments and fragility due to their low mass, dwarf elliptical galaxies (dEs) are excellent specimens for studying the physical processes that occur inside galaxy clusters. These studies can be used to expand our understanding of the process of galaxy (specifically dE) formation and the role of dark matter in the Universe. To move closer to better understanding these topics, we present a study of the relationship between dEs and globular clusters (GCs) by using the largest sample of dEs and GC satellites to date. We focus on comparing the ages and chemical compositions of dE nuclei with those of satellite GCs by analyzing absorption lines in their spectra. To better view the spectral features of these relatively dim objects, we employ a spectral co-addition process, where we add the fluxes of several objects to produce a single spectrum with high signal-to-noise ratio. Our finding that dE nuclei are younger and more metal rich than globular clusters establishes important benchmarks that future dE formation theories will consider. We also establish a means to identify GCs whose parent galaxies are uncertain, which allows us to make comparisons between this GC group and the satellite GCs.

  10. Pereskia aculeata Muller (Cactaceae Leaves: Chemical Composition and Biological Activities

    Directory of Open Access Journals (Sweden)

    Lucèia Fàtima Souza

    2016-09-01

    Full Text Available The aims of this work were to study the chemical composition of the essential oil from the leaves of Pereskia aculeata and to evaluate some biological activities of three leaf extracts. The phenolic content, antioxidant activity, and in vitro antimicrobial and antifungal activities were determined. The methanol extract showed antioxidant activity (EC50 7.09 mg/mL and high polyphenols content (15.04 ± 0.31 mg gallic acid equivalents (GAE/g. The petroleum ether extract exhibited potent antibacterial activity against Escherichia coli, whereas the chloroform extract showed inhibitory activity against Bacillus cereus and Staphylococcus aureus. The petroleum ether and methanol extracts were more effective in inhibiting the growth of Aspergillus versicolor. The possible cytotoxicity of extracts on neuroblastoma SH-SY5Y cancer cell line and the influence on adenylate cyclase (ADCY expression was also studied. P. aculeata chloroform extract showed antiproliferative activity with an IC50 value of 262.83 µg/mL. Treatments of SH-SY5Y neuroblastoma cells with 100 µg/mL of methanol extract significantly reduced ADCY1 expression.

  11. Chemical compositions and glycemic responses to banana varieties.

    Science.gov (United States)

    Hettiaratchi, U P K; Ekanayake, S; Welihinda, J

    2011-06-01

    Chemical compositions and glycemic indices of four varieties of banana (Musa spp.) (kolikuttu-Silk AAB, embul-Mysore AAB, anamalu-Gros Michel AAA, seeni kesel-Pisang Awak ABB) were determined. Silk, Gros Michel, Pisang Awak and Mysore contained the highest percentages of starch (14%), sucrose (38%), free glucose (29%) and fructose (58%) as a percentage of the total available carbohydrate content respectively. Total dietary fiber contents of four varieties ranged from 2.7 to 5.3%. Glycemic indices of Silk, Mysore, Gros Michel and Pisang Awak were 61 ± 5, 61 ± 6, 67 ± 7, 69 ± 9 and can be categorized as low against white bread as the standard. A single banana of the four varieties elicited a low glycemic load. Thus, consumption of a banana from any of these varieties can be recommended as a snack for healthy or diabetic patients who are under dietary management or pharmacological drugs to regulate blood glucose responses in between meals.

  12. Pereskia aculeata Muller (Cactaceae) Leaves: Chemical Composition and Biological Activities.

    Science.gov (United States)

    Souza, Lucèia Fàtima; Caputo, Lucia; Inchausti De Barros, Ingrid Bergman; Fratianni, Florinda; Nazzaro, Filomena; De Feo, Vincenzo

    2016-09-03

    The aims of this work were to study the chemical composition of the essential oil from the leaves of Pereskia aculeata and to evaluate some biological activities of three leaf extracts. The phenolic content, antioxidant activity, and in vitro antimicrobial and antifungal activities were determined. The methanol extract showed antioxidant activity (EC50 7.09 mg/mL) and high polyphenols content (15.04 ± 0.31 mg gallic acid equivalents (GAE)/g). The petroleum ether extract exhibited potent antibacterial activity against Escherichia coli, whereas the chloroform extract showed inhibitory activity against Bacillus cereus and Staphylococcus aureus. The petroleum ether and methanol extracts were more effective in inhibiting the growth of Aspergillus versicolor. The possible cytotoxicity of extracts on neuroblastoma SH-SY5Y cancer cell line and the influence on adenylate cyclase (ADCY) expression was also studied. P. aculeata chloroform extract showed antiproliferative activity with an IC50 value of 262.83 µg/mL. Treatments of SH-SY5Y neuroblastoma cells with 100 µg/mL of methanol extract significantly reduced ADCY1 expression.

  13. Chemical composition and antigenotoxic properties of Lippia alba essential oils

    Directory of Open Access Journals (Sweden)

    Molkary Andrea López

    2011-01-01

    Full Text Available The present work evaluated the chemical composition and the DNA protective effect of the essential oils (EOs from Lippia alba against bleomycin-induced genotoxicity. EO constituents were determined by Gas Chromatography/Mass Spectrometric (GC-MS analysis. The major compounds encountered being citral (33% geranial and 25% neral, geraniol (7% and trans-β-caryophyllene (7% for L. alba specimen COL512077, and carvone (38%, limonene (33% and bicyclosesquiphellandrene (8% for the other, COL512078. The genotoxicity and antigenotoxicity of EO and the compounds citral, carvone and limonene, were assayed using the SOS Chromotest in Escherichia coli. The EOs were not genotoxic in the SOS chromotest, but one of the major compound (limonene showed genotoxicity at doses between 97 and 1549 mM. Both EOs protected bacterial cells against bleomycin-induced genotoxicity. Antigenotoxicity in the two L. alba chemotypes was related to the major compounds, citral and carvone, respectively. The results were discussed in relation to the chemopreventive potential of L. alba EOs and its major compounds.

  14. Leaching properties and chemical compositions of calcines produced at the Idaho Chemical Processing Plant

    International Nuclear Information System (INIS)

    Staples, B.A.; Paige, B.E.; Rhodes, D.W.; Wilding, M.W.

    1980-01-01

    No significant chemical differences were determined between retrieved and fresh calcine based on chemical and spectrochemical analyses. Little can be derived from the amounts of the radioisotopes present in the retrieved calcine samples other than the ratios of strontium-90 to cesium-137 are typical of aged fission product. The variations in concentrations of radionuclides within the composite samples of each bin also reflect the differences in compositions of waste solutions calcined. In general the leaching characteristics of both calcines by distilled water are similar. In both materials the radionuclides of cesium and strontium were selectively leached at significant rates, although cesium leached much more completely from the alumina calcine than from the zirconia calcine. Cesium and strontium are probably contained in both calcines as nitrate salts and also as fluoride salts in zirconia calcine, all of which are at least slightly soluble in water. Radionuclides of cerium, ruthenium, and plutonium in both calcines were highly resistant to leaching and leached at rates similar to or less than those of the matrix elements. These elements exist as polyvalent metal ions in the waste solutions before calcination and they probably form insoluble oxides and fluorides in the calcine. The relatively slow leaching of nitrate ion from zirconia calcine and radiocesium from both calcines suggests that the calcine matrix in some manner prevents complete or immediate contact of the soluble ions with water. Whether radiostrontium forms slightly fluoride salts or forms nitrate salts which are protected in the same manner as radiocesium is unknown. Nevertheless, selective leaching of cesium and strontim is retarded in some manner by the calcine matrix

  15. Laminar or turbulent boundary-layer flows of perfect gases or reacting gas mixtures in chemical equilibrium

    Science.gov (United States)

    Anderson, E. C.; Lewis, C. H.

    1971-01-01

    Turbulent boundary layer flows of non-reacting gases are predicted for both interal (nozzle) and external flows. Effects of favorable pressure gradients on two eddy viscosity models were studied in rocket and hypervelocity wind tunnel flows. Nozzle flows of equilibrium air with stagnation temperatures up to 10,000 K were computed. Predictions of equilibrium nitrogen flows through hypervelocity nozzles were compared with experimental data. A slender spherically blunted cone was studied at 70,000 ft altitude and 19,000 ft/sec. in the earth's atmosphere. Comparisons with available experimental data showed good agreement. A computer program was developed and fully documented during this investigation for use by interested individuals.

  16. THE ABUNDANCE OF MOLECULAR HYDROGEN AND ITS CORRELATION WITH MIDPLANE PRESSURE IN GALAXIES: NON-EQUILIBRIUM, TURBULENT, CHEMICAL MODELS

    International Nuclear Information System (INIS)

    Mac Low, Mordecai-Mark; Glover, Simon C. O.

    2012-01-01

    Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R mol and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including simplified treatments of non-equilibrium chemistry and the propagation of dissociating radiation, to follow the formation of H 2 from cold atomic gas. The formation timescale for H 2 is sufficiently long that equilibrium is not reached within the 20-30 Myr lifetimes of molecular clouds. The equilibrium balance between radiative dissociation and H 2 formation on dust grains fails to predict the time-dependent molecular fractions we find. A simple, time-dependent model of H 2 formation can reproduce the gross behavior, although turbulent density perturbations increase molecular fractions by a factor of few above it. In contradiction to equilibrium models, radiative dissociation of molecules plays little role in our model for diffuse radiation fields with strengths less than 10 times that of the solar neighborhood, because of the effective self-shielding of H 2 . The observed correlation of R mol with pressure corresponds to a correlation with local gas density if the effective temperature in the cold neutral medium of galactic disks is roughly constant. We indeed find such a correlation of R mol with density. If we examine the value of R mol in our local models after a free-fall time at their average density, as expected for models of molecular cloud formation by large-scale gravitational instability, our models reproduce the observed correlation over more than an order-of-magnitude range in density.

  17. The Abundance of Molecular Hydrogen and Its Correlation with Midplane Pressure in Galaxies: Non-equilibrium, Turbulent, Chemical Models

    Science.gov (United States)

    Mac Low, Mordecai-Mark; Glover, Simon C. O.

    2012-02-01

    Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R mol and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including simplified treatments of non-equilibrium chemistry and the propagation of dissociating radiation, to follow the formation of H2 from cold atomic gas. The formation timescale for H2 is sufficiently long that equilibrium is not reached within the 20-30 Myr lifetimes of molecular clouds. The equilibrium balance between radiative dissociation and H2 formation on dust grains fails to predict the time-dependent molecular fractions we find. A simple, time-dependent model of H2 formation can reproduce the gross behavior, although turbulent density perturbations increase molecular fractions by a factor of few above it. In contradiction to equilibrium models, radiative dissociation of molecules plays little role in our model for diffuse radiation fields with strengths less than 10 times that of the solar neighborhood, because of the effective self-shielding of H2. The observed correlation of R mol with pressure corresponds to a correlation with local gas density if the effective temperature in the cold neutral medium of galactic disks is roughly constant. We indeed find such a correlation of R mol with density. If we examine the value of R mol in our local models after a free-fall time at their average density, as expected for models of molecular cloud formation by large-scale gravitational instability, our models reproduce the observed correlation over more than an order-of-magnitude range in density.

  18. Study on Physical Properties and Chemical Composition of Some Myanmar Gems

    International Nuclear Information System (INIS)

    Kyaw Myint Htoo; Tun Khin; Sein Htoon

    2004-05-01

    Physical properties of some Myanmar gems were studied by using refractometer, dichroscope, polariscope, SG test, UV test and microscope. Then, chemical composition were investigated by XRF-technique. After that, gem identification, evaluation, colour improvement were studied according to these physical properties and chemical composition

  19. Chemical composition analysis of simulated waste glass T10-G-16A

    Energy Technology Data Exchange (ETDEWEB)

    Fox, K. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-08-01

    In this report, SRNL provides chemical composition analyses of a simulated LAW glass designated T10-G-16A.The measured chemical composition data are reported and compared with the targeted values for each component. No issues were identified in reviewing the analytical data.

  20. [Distribution of 137Cs, 90Sr and their chemical analogues in the components of an above-ground part of a pine in a quasi-equilibrium condition].

    Science.gov (United States)

    Mamikhin, S V; Manakhov, D V; Shcheglov, A I

    2014-01-01

    The additional study of the distribution of radioactive isotopes of caesium and strontium and their chemical analogues in the above-ground components of pine in the remote from the accident period was carried out. The results of the research confirmed the existence of analogy in the distribution of these elements on the components of this type of wood vegetation in the quasi-equilibrium (relatively radionuclides) condition. Also shown is the selective possibility of using the data on the ash content of the components of forest stands of pine and oak as an information analogue.