bluuebunny/crossref_metadata_2025 huggingface dataset:
Thermodynamic Functions and Properties of MgO at High Compression and High Temperature
Authors: Anderson Orson L. , Zou Keshan
Published: June 2010

The complete thermodynamic functions for MgO are presented for the temperature range 300–2000 K and the pressure range 0–150 GPa, both as tables and as graphs. Careful attention is given to the temperature and pressure dependence of the coefficient of thermal expansion α and the isothermal bulk modulus KT, which are the major corrections to the thermodynamic functions in extreme conditions. Our equations efficiently use the fact that the product αKT varies only slightly with either temperature or with volume, although scrupulous care is taken to account for the actual numbers. The corrections are now possible due to recent measurements of the bulk modulus up to 1800 K. The Birch–Murnaghan equation of state is used to account for certain terms in the expressions for internal energy and enthalpy. The parameters used in the Birch–Murnaghan equation of state are given as functions of temperature. The parameters which presently limit the calculations of thermodynamic functions to even higher temperatures and pressures and limit the applications of this method to other minerals are: (1) the uncertainty of the thermal expansivity at temperatures above 1500 K, and (2) the uncertainty of the temperature dependence of (∂KT/∂T)P at temperatures above 800 K.
Thermodynamic Properties of the NaBr+H2O System
Authors: Archer Donald G.
Published: June 2010

Equations that described the thermodynamic properties of the NaBr+H2O system were obtained from a fit to experimental results for this system. The experimental results included in the fit spanned the range of temperature of approximately 260 to 623 K and the range of pressure from the vapor pressure of the solution to 150 MPa. New equations and/or values for the following properties are given in the present work: 1) the change in chemical potential with respect to temperature and pressure for NaBr(cr), valid from 200 to 900 K, 2) ΔfG0m and ΔfH0m for formation from the elements for NaBr(cr) for 298.15 K and 0.1 MPa, 3) ΔfG0m and ΔfH0m from the elements, as well as S0m and C0p,m, all for 298.15 K, 0.1 MPa for NaBr⋅2H2O(cr), 4) the change in chemical potential for both NaBr and H2O in NaBr(aq) as a function of temperature, pressure, and molality, valid from 260 to 600 K and from the vapor pressure of the solution to 150 MPa.
Sixteen Thousand Evaluated Experimental Thermodynamic Property Data for Water and Steam
Authors: Sato H. , Watanabe K. , Levelt Sengers J. M. H. , Gallagher J. S. , Hill P. G. , Straub J. , Wagner W.
Published: June 2010

As part of the activities of the International Association for the Properties of Water and Steam, all reliable sources of experimental data on the thermodynamic properties of ordinary (light) water and steam have been collected and converted to common temperature, pressure, volume, mass and heat scales. The data are grouped by state or phase: ideal-gas properties; sublimation and melting curves; saturation properties; properties of liquid water at ambient pressure; thermodynamic properties of the single-phase state; and those of metastable states. In each category, a subdivision is made by property. Properties include the volume, enthalpy, heat capacities, sound velocity, internal energy and Joule-Thomson and related coefficients. The total data collection contains approximately 16 000 data points and covers a century of experimental work at temperatures from 253 to 1273 K and pressures up to 1 GPa. This report characterizes the data and gives the literature references. The actual data collection is available in computerized form.
Wavelengths and Energy Level Classifications for the Spectra of Aluminum (Ali through Alxiii)
Authors: Kaufman Victor , Martin W. C.
Published: June 2010

Wavelengths and their classification have been compiled for the spectra of the atom and all positive ions of aluminum (Z=13). The selections of data are based on the compilations of energy levels by Martin and Zalubas [1979, J. Phys. Chem. Ref. Data 8, 817–864], with some updating from the more recent literature. Wavelengths (or wavenumbers) calculated from the differences of the energy levels are given along with the observed values for all classified lines; these calculated wavelengths should in general be more accurate than the observed values wherever the two values differ significantly. Calculated wavelengths are also given for a number of lines that have not yet been observed, including some important forbidden transitions. The most complete data are given in separate tables for the different spectra. No limitation has been imposed on the wavelength range of the classified lines, except for the omission of x-ray transitions in the neutral atom. Two finding lists are also included, one for Ali through Aliii and the other for Aliv through Alxiii.
Thermodynamic Properties of the Aqueous Sulfuric Acid System to 350 K
Authors: Zeleznik Frank J.
Published: June 2010

Experimental measurements for aqueous sulfuric acid and its related pure, solid phases have been thermodynamically analyzed and correlated as a function of temperature and composition from pure water to pure acid. The pure phases included anhydrous sulfuric acid, five of its hydrates and ice. Experimental data which were used in the correlation included measurements of the enthalpy of dilution, both solution and pure phase heat capacities, electromotive force and solution freezing points. The correlation yielded mutually consistent expressions for the Gibbs energy of each phase and these functions generally reproduce the experimental data to ±0.75 percent. The Gibbs energy functions of the pure solid phases were used to generate tables of their thermodynamic properties from 0 K to the melting points. The Gibbs energy function for aqueous sulfuric acid was used to produce tables of both integral and partial molar solution properties as a function of sulfuric acid mole fraction every 50° from 200 to 350 K.
Chemical Kinetic Data Sheets for High-Temperature Reactions. Part II
Authors: Cohen N. , Westberg K. R.
Published: June 2010

Rate coefficient measurements for over fifty gas-phase bimolecular reactions were critically evaluated and compared to theoretical calculations. The results of this work are summarized here in forty-nine Data Sheets, one sheet for each reaction or set of reactions of a single pair of reagents. The reactions chosen are of interest in propulsion, combustion, and atmospheric chemistry. Each Data Sheet consists of two pages that include a brief resumé of the important experimental measurements and theoretical calculations, a graphical presentation of the data, a recommended rate coefficient expressed as a function of temperature, k(T)=ATnexp(−BT), with probable uncertainty limits, a discussion of the basis for the recommendation, an equilibrium constant and a rate coefficient for the reverse reaction where applicable, and pertinent references.
Evaluated Kinetic Data for Combustion Modelling
Authors: Baulch D. L. , Cobos C. J. , Cox R. A. , Esser C. , Frank P. , Just Th. , Kerr J. A. , Pilling M. J. , Troe J. , Walker R. W. , Warnatz J.
Published: June 2010

This compilation contains critically evaluated kinetic data on elementary homogeneous gas phase for use in modelling processes. Data sheets are presented for some 196 Each data sheet sets out relevant data, rate coefficient measurements, an assessment of the reliability of the data, references, and recommended rate parameters. Tables summarizing the preferred rate data are also given. The considered are limited largely to those involved in the of and ethane in air but a few relevant to the chemistry of exhaust gases and to the of aromatic compounds are also included.
The Solubility of Some Sparingly Soluble Salts of Zinc and Cadmium in Water and in Aqueous Electrolyte Solutions
Authors: Clever H. Lawrence , Derrick M. Elizabeth , Johnson Susan A.
Published: June 2010

The literature on the solubility of the sparingly soluble inorganic salts of zinc and cadmium in water and in aqueous electrolyte solutions has been reviewed. The solubility data have been compiled and evaluated. Recommended or tentative values of the solubilities and the solubility products have been given when warrented. Auxiliary thermodynamic and crystallographic data useful in the interpretation of solubility data are given. For the many zinc and cadmium substances for which only limited solubility data are available, unevaluated values are given in an annotated bibliography with emphasis on solubility data published since 1950.
Franck–Condon Factors, r-Centroids, Electronic Transition Moments, and Einstein Coefficients for Many Nitrogen and Oxygen Band Systems
Authors: Gilmore Forrest R. , Laher Russ R. , Espy Patrick J.
Published: June 2010

Air fluorescence models require accurate Franck–Condon factors and Einstein coefficients for analyzing the intensities of N2, N+2, and O+2 emissions produced by electron bombardment of air, such as in the aurora, high-altitude nuclear explosions, and rocket-borne electron gun experiments. In our previous report, improved vibrational and rotational constants based on the latest available spectroscopic measurements for several excited and ionic states important in air fluorescence modeling were derived. These constants have been used in the present work to calculate band origins, Franck–Condon factors, and r-centroids for many band systems of nitrogen and oxygen. These results, together with electronic transition moments obtained from published papers or derived here from published emission data and measured upper-state lifetimes, have been used to compute Einstein coefficients by the r-centroid method. Einstein coefficients by integration of the product of the electronic transition moment function and vibrational wavefunctions have also been computed for comparison. For band systems involving ‘‘perturbed’’ electronic states, Einstein coefficients have been derived by simply normalizing published emission data to measured upper-state lifetimes. In this report, tables of band origin wave-lengths and wavenumbers, Franck–Condon factors, r-centroids, electronic transition moments, and Einstein coefficients are presented for 17 N2, N+2, and O+2 band systems. Plots of most of the electronic transition moment functions used in these calculations are also given. In addition, tables of Franck–Condon factors only are presented for 16 other band systems of nitrogen and oxygen, and tables of band wavelengths and Einstein coefficients are presented for 3 band systems having ‘‘perturbed’’ upper states.
Chemical Kinetic Data Base for Propellant Combustion. II. Reactions Involving CN, NCO, and HNCO
Authors: Tsang Wing
Published: June 2010

This paper contains evaluated chemical kinetic data on single step elementary reactions involving small polyatomic molecules which are of importance in propellant combustion. The work consists of the collection and evaluation of mechanistic and rate information and the use of various methods for the extrapolation and estimation of rate data where information does not exist. The conditions covered range from 500-2500 K and 1017-1022 particles cm−3. The results of the second year’s effort add to the existing data base reactions involving CN, NCO, and HNCO with each other and the following species: H, H2, H2O, O, OH, HCHO, CHO, CO, NO, NO2, HNO, HNO2, HCN, and N2O.
Thermodynamic Properties of the NaCl+H2O System. II. Thermodynamic Properties of NaCl(aq), NaCl⋅2H2(cr), and Phase Equilibria
Authors: Archer Donald G.
Published: June 2010

Equations that described the thermodynamic properties of the NaCl+H2O system were obtained from a fit to experimental results for this system. The experimental results included in the fit spanned the range of temperature of approximately 250 to 600 K and, where available, the range of pressure from the vapor pressure of the solution to 100 MPa. New equations and/or values for the following properties are given in the present work: 1) ΔfG0m and ΔfH0m, for formation from the elements, for NaCl(cr) for 298.15 K and 0.1 MPa, 2) ΔfG0m and ΔfH0m from the elements, as well as S0m and C0p,m, all for 298.15 K, 0.1MPa, for NaCl⋅2H2O(cr), 3) the change in chemical potential for both NaCl and H2O in NaCl(aq) as a function of temperature, pressure, and molality, valid from 250 to 600 K and, where available, from the vapor pressure of the solution to 100 MPa. Comparison of the accuracies of experimental methods, where possible, has also been performed.
Recommended Rest Frequencies for Observed Interstellar Molecular Microwave Transitions—1991 Revision
Authors: Lovas F. J.
Published: June 2010

Critically evaluated transition frequencies for the molecular transitions detected in interstellar and circumstellar clouds are presented. The tabulated transitions are recommended for reference in future astronomical observations in the microwave and millimeter wavelength regions. The transition frequencies have been selected through a critical examination and analysis of the laboratory spectral data obtained from the literature. The information tabulated includes the species identity, transition frequency, uncertainty, and quantum state labels. In addition, representative line antenna temperatures are listed for a typical astronomical source for each transition as a convenience to users, and the references are cited for the laboratory and astronomical literature which have been employed.
A Compilation of Energy Levels and Wavelengths for the Spectrum of Singly-Ionized Oxygen (O II)
Authors: Martin W. C. , Kaufman Victor , Musgrove Arlene
Published: June 2010

We have assembled a complete list of the most accurately measured wavelengths for all classified lines of O II. The data are based mainly on recent extensions of the observations and analysis of this spectrum carried out at the University of Lund, Sweden. We derived new optimal values for the energy levels using a computer code and the observed wavelengths for all classified lines. Relevant astrophysical wavelength measurements, appropriately weighted were included in the level-optimization calculation. The tabulated data include about 1000 observed lines (376–11 663 Å) classified as transitions between 125 odd-parity and 133 even-parity levels. In addition to the observed wavelength values, wavelengths calculated from wavenumber differences of the levels are given for all observed lines and for more than 200 predicted lines that have not yet been observed. The calculated wavelengths are generally more accurate than the observed values, the most accurate calculated values (uncertainties 0.0005 to 0.0020 Å) being in some cases more accurate than the observed wavelengths by up to an order of magnitude. Vacuum wavelengths are given for all lines, and wavelengths in air are also included for the region above 2000 Å. §
Thermodynamic Properties of Alkenes (Mono-Olefins Larger than C4)
Authors: Steele W. V. , Chirico R. D.
Published: June 2010

The thermodynamic properties of the mono-olefins with carbon numbers greater than C4 were reviewed. Properties included critical properties, vapor pressures, densities, second virial coefficients, enthalpies of vaporization, heat capacities, and enthalpies of combustion. Enthalpies of formation for the liquid, gas, and ideal-gas state at 298.15 K were calculated for 47 compounds based on the experimental values. Sufficient experimental information was available to allow the calculation of entropies, enthalpies, and Gibbs energies for the ideal-gas state (over approximately a 100 K range near 250 K to 400 K) for 14 compounds. Comparisons were made with experimental isomerization equilibria, isomerization enthalpies, and group-contribution estimates for enthalpies of formation and entropies. ‘‘Gaps’’ in the available data were identified and recommendations for additional experiments are made. Evidence for errors in several of the original experimental results is presented, and revised values are suggested.
The Thermodynamic Behavior of the CO2-H2O System from 400 to 1000 K, up to 100 Mpa and 30% Mole Fraction of CO2
Authors: Gallagher J. S. , Crovetto R. , Sengers J. M. H. Levelt
Published: June 2010

A model is presented for the thermodynamic properties of the aqueous mixture of carbon dioxide, up to 30 mol% composition, in a large range of temperatures (400–1000 K) and pressures (0–100 MPa) around the critical point of water. The model for the Helmholtz free energy of the mixture is based on the principle of generalized corresponding states, with the NBS/NRC Steam Tables as the reference state for pure water. Input to the model are data for the critical line of the mixture, apparent molar volume and pVTx data in supercritical water, phase boundaries, excess enthalpies and mixture second virial coefficient data. Comparisons are presented with those data, with Henry’s constants and with other formulations available for this system. Phase boundaries and tabulated values of molar volumes, enthalpies, and fugacities are presented along 35 isobars from 0.05 to 100 MPa, for four compositions, x=0.05, 0.10, 0.20, and 0.30, respectively, at 19 temperatures in the range of 400 to 1000 K. For the same pressures and temperatures, we also list the infinite-dilution (standard state) properties: partial molar volume, enthalpy, heat capacity and fugacity coefficient of the solute CO2. The Fortran codes for generating these properties are listed in Appendix B.
Wavelengths and Energy Level Classifications for the Spectra of Sulfur (S I through S XVI)
Authors: Kaufman Victor , Martin W. C.
Published: June 2010

Wavelengths and their classifications have been compiled for the spectra of the atom and all positive ions of sulfur (Z=16). The selections of data are based on the compilations of energy levels by Martin, Zalubas, and Musgrove in 1990, with some updating from the more recent literature. Wavelengths (or wavenumbers) calculated from the differences of the energy levels are given along with the observed values for all classified lines; these calculated wavelengths should in general be more accurate than the observed values wherever the two values differ significantly. Calculated wavelengths are also given for a number of lines that have not yet been observed, including some important forbidden transitions. The most complete data are given in separate tables for the different spectra. No limitation has been imposed on the wavelength range of the classified lines, except for the omission of x-ray transitions in the neutral atom. Two finding lists are also included, one for S I through S III and the other for S IV through S XVI.
Simultaneous Treatment of Vapor Pressures and Related Thermal Data Between the Triple and Normal Boiling Temperatures for n-Alkanes C5–C20
Authors: Růžička Květoslav , Majer Vladimír
Published: June 2010

Experimental vapor pressures, calorimetric enthalpies of vaporization and differences between the heat capacities of the ideal gas and the liquid for n-alkanes C5 to C20 between the triple and normal boiling temperatures have been treated simultaneously. Attention was focused particularly on the region of low pressures where vapor pressure data are scarce and subject to important systematic errors. The reliability and consistency of data fro different sources was evaluated and the three parameter Cox equation was used to correlate simultaneously as a function of temperature the selected values of different properties. The recommended vapor pressures and thermal data resulting from this procedure are mutually consistent over the homologous series and present a considerable refinement particularly at lower pressures.
Thermodynamic Properties of the Group IA Elements
Authors: Alcock C. B. , Chase M. W. , Itkin V. P.
Published: June 2010

This review describes thermodynamic properties of condensed phases of the alkali metals, excluding francium for which the amount of information is too limited. The properties considered are: heat capacities from 0 to 1600 K, temperatures and enthalpies of fusion and martensitic transformation in Li and Na; discussion on the Debye temperature and electronic heat capacity coefficient at absolute zero temperature is also included. The paper is the second part of a series. Similar to our previous assessment of the II A group, this paper considers original studies, especially with respect to factors which influence the accuracy and reliability of results. Recommendations derived from such analyses are compared with most advanced previous reviews made at the Institute for High Temperatures (Moscow) and the National Institute of Standards and Technology (Washington). The properties of individual elements of the group are compared and suggestions are made for experimental studies which should improve poorly measured quantities. The review is supplemented by an IBM PC database which contains references, assessed data, brief description of studies, and has facilities for fitting and plotting of data and for adding new information. §
Thermodynamics of Enzyme-Catalyzed Reactions: Part 2. Transferases
Authors: Goldberg Robert N. , Tewari Yadu B.
Published: June 2010

Equilibrium constants and enthalpy changes for reactions catalyzed by the transferase class of enzymes have been compiled. For each reaction the following information is given: the reference for the data; the reaction studied; the name of the enzyme used and its Enzyme Commission number; the method of measurement; the conditions of measurement [temperature, pH, ionic strength, and the buffer(s) and cofactor(s) used]; the data and an evaluation of it; and, sometimes, commentary on the data and on any corrections which have been applied to it or any calculations for which the data have been used. The data from 285 references have been examined and evaluated. Chemical Abstract Service registry numbers are given for the substances involved in these various reactions. There is a cross reference between the substances and the Enzyme Commission numbers of the enzymes used to catalyze the reactions in which the substances participate.
Spectral Data and Grotrian Diagrams for Highly Ionized Manganese, Mn VII through Mn XXV
Authors: Shirai Toshizo , Nakagaki Toshiaki , Okazaki Kiyohiko , Sugar Jack , Wiese Wolfgang L.
Published: June 2010

Critically evaluated wavelengths, energy levels, ionization energies, line classifications, oscillator strengths, and atomic transition probabilities for Mn VII to Mn XXV are tabulated. A short review of the line identifications and wavelength measurements is given for each stage of ionization. Grotrian diagrams are also presented to provide graphical overviews. The literature has been surveyed to December 1991.
An International Standard Formulation for the Thermodynamic Properties of 1,1,1,2-Tetrafluoroethane (HFC-134a) for Temperatures from 170 K to 455 K and Pressures up to 70 MPa
Authors: Tillner-Roth Reiner , Baehr Hans Dieter
Published: June 2010

A fundamental equation of state for the Helmholtz free energy of R 134a (1,1,1,2-tetrafluoroethane) is presented which is valid for temperatures between 170 K and 455 K and pressures up to 70 MPa. It is based on the most accurate measurements of pressure-density-temperature (p,ρ,T), speed of sound, heat capacity, and vapor pressure which are currently available. A linear regression analysis and a nonlinear least squares fitting technique, based on the selected measurements, were used to determine the structure of the fundamental equation of state and the values of its 21 coefficients. The equation represents nearly all selected experimental data within their estimated accuracy with the exception of heat capacities and speed of sound in the region close to the critical point. Typical accuracies are ±0.05% for density, ±0.02% for the vapor pressure, or ±0.5 and ±1% for the heat capacity. This equation of state has been compared to equations established by other research groups by Annex 18 of the International Energy Agency (IEA) and has been selected as an international standard formulation for the thermodynamic properties of R 134a by this group.
Rate Constants for Reactions of Aliphatic Carbon-Centered Radicals in Aqueous Solution
Authors: Neta Pedatsur , Grodkowski Jan , Ross Alberta B.
Published: June 2010

Absolute rate constants for reactions of aliphatic carbon-centered radicals in aqueous solutions have been compiled and evaluated from the literature. Rate constants are included for reactions of radicals with inorganic and organic compounds and for decay by radical–radical reactions. The radicals were generated by radiolysis, photolysis, or other techniques, and their rate constants were determined generally by kinetic spectrophotometry. The tables include data for over 2,500 reactions of 373 radicals from 740 literature references.
NIST–JANAF Thermochemical Tables for the Iodine Oxides
Authors: Chase M. W.
Published: June 2010

The thermodynamic and spectroscopic properties of the iodine oxide species have been reviewed. Recommended NIST–JANAF Thermochemical Tables are given for six gaseous iodine oxides: IO, OIO, IOO, IOI, IIO, and IO3. Sufficient information is not available to generate thermochemical tables for any condensed phase species. Annotated bibliographies (over 400 references) are provided for all neutral iodine oxides which have been reported in the literature. There is a lack of experimental thermodynamic and spectroscopic information for all iodine oxide species, except IO(g) and OIO(g). The recommended thermochemical tables are based on estimates for the structure, vibrational frequencies, and enthalpy of formation based in part on the spectroscopic and thermodynamic data for the other halogen oxides [J. Phys. Chem. Ref. Data 25, 551 (1996); 25, 1061 (1996)]. Although there is a definite lack of information in comparison with the other halides, this information is provided for the iodine oxides for the following reasons: (1) to complete the study of the halogen oxide family and (2) to stress the need for additional experimental measurements. Of all the species mentioned in the literature, many have not been isolated or characterized. In fact, some do not exist. Throughout this paper, uncertainties attached to recommended values correspond to the uncertainty interval, equal to twice the standard deviation of the mean.
A Formulation for the Static Permittivity of Water and Steam at Temperatures from 238 K to 873 K at Pressures up to 1200 MPa, Including Derivatives and Debye–Hückel Coefficients
Authors: Fernández D. P. , Goodwin A. R. H. , Lemmon Eric W. , Levelt Sengers J. M. H. , Williams R. C.
Published: June 2010

A new formulation is presented of the static relative permittivity or dielectric constant of water and steam, including supercooled and supercritical states. The range is from 238 K to 873 K, at pressures up to 1200 MPa. The formulation is based on the ITS-90 temperature scale. It correlates a selected set of data from a recently published collection of all experimental data. The set includes new data in the liquid water and the steam regions that have not been part of earlier correlations. The physical basis for the formulation is the so-called g-factor in the form proposed by Harris and Alder. An empirical 12-parameter form for the g-factor as a function of the independent variables temperature and density is used. For the conversion of experimental pressures to densities, the newest formulation of the equation of state of water on the ITS-90, prepared by Wagner and Pruss, has been used. All experimental data are compared with the formulation. The reliability of the new formulation is assessed in all subregions. Comparisons with previous formulations are presented. Auxiliary dielectric-constant formulations as functions of temperature are included for the saturated vapor and liquid states. The pressure and temperature derivatives of the dielectric constant and the Debye–Hückel limiting-law slopes are calculated, their reliability is estimated, and they are compared with experimentally derived values and with previous correlations. All equations are given in this paper, along with short tables. An implementation of this formulation for the dielectric constant is available on disk [A. H. Harvey, A. P. Peskin, and S. A. Klein, NIST/ASME Steam Properties, NIST Standard Reference Database 10, Version 2.1, Standard Reference Data Program, NIST, Gaithersburg, MD (1997)].
Electron Interactions with CHF3
Authors: Christophorou L. G. , Olthoff J. K. , Rao M. V. V. S.
Published: June 2010

In this paper we assess and synthesize the available information on the cross sections and the rate coefficients for collisional interactions of trifluoromethane (CHF3) with electrons in an effort to build a database on electronic and ionic collision processes that will aid the understanding of the behavior of CHF3 in its use in manufacturing semiconductor devices and other applications. The limited data on the total and partial electron impact ionization cross sections, total and partial cross sections for electron impact dissociation of CHF3 into neutral species, electron-impact induced line and continuous light emission from CHF3, negative ion states of CHF3, and the energetics of ionization, dissociation, and attachment are summarized and discussed. Besides some recent unpublished measurements of the total electron scattering cross section below 20 eV, to our knowledge no measurements are available of the cross sections of any of the electron scattering processes (elastic, momentum, vibrational, inelastic, etc.) or the electron transport, attachment, and ionization coefficients. While the available information is meager, the synthesis of the existing knowledge and the background information provided in the paper can be helpful for modeling plasma reactors. Clearly, more measurements and calculations are needed of the cross sections for virtually all fundamental electron impact processes for this plasma processing gas. Measurements of the transport, attachment, and ionization coefficients over wide ranges of the density reduced electric field are also needed.
Microwave Spectra of Molecules of Astrophysical Interest. XXIV. Methanol (CH3OH and 13CH3OH)
Authors: Xu Li-Hong , Lovas F. J.
Published: June 2010

The available microwave and millimeter-wave spectra of methanol, CH3OH, and its most abundant isotopomer, 13CH3OH, are critically reviewed and supplemented with spectral frequency calculations derived from rotation-internal rotation analyses. For both species, global analyses of the torsional ground state, νt=0, and the first excited torsional state, νt=1, have been carried out in which all observed spectral lines are reproduced to within their measurement uncertainties. References are given for all data included. The primary objective of this review is to provide radio astronomers with complete spectral coverage of rotational transitions from 500 MHz to 1 THz, including the lower state energy and line strength for each transition, over the range in rotational quantum number J from 0 to 26.
New Survey of Electron Impact Cross Sections for Photoelectron and Auroral Electron Energy Loss Calculations
Authors: Majeed Tariq , Strickland Douglas J.
Published: June 2010

Newly surveyed sets of energy loss cross sections are presented for N2, O2, and O. The work was motivated by a number of new electron energy loss measurements in the late 1980s and early 1990s and recent selected review articles. Each set includes a total ionization cross section and excitation cross sections that correspond to all important non-ionizing energy loss channels for that species. A total cross section for each species is constructed by summing the elastic scattering cross section with the ionization and excitation cross sections. The sum is compared to a measured total cross section obtained from electron transmission experiments. Good agreement is achieved for each of the three species. A loss function is also constructed for each species and compared with the Bethe formula above 100 eV. Good agreement is also achieved in energy loss which is dominated by ion and secondary electron production. Fluxes of photoelectrons and auroral electrons have been calculated for the new sets of energy loss cross sections as well as our previous sets. No substantial differences occur using the new description of energy loss.
Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry: Supplement VI. IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry
Authors: Atkinson R. , Baulch D. L. , Cox R. A. , Hampson R. F. , Kerr J. A. , Rossi M. J. , Troe J.
Published: June 2010

This paper updates and extends part of the previous data base of critical evaluations of the kinetics and photochemistry of gas-phase chemical reactions of neutral species involved in atmospheric chemistry [J. Phys. Chem. Ref. Data 9, 295 (1980); 11, 327 (1982); 13, 1259 (1984); 18, 881 (1989); 21, 1125 (1992); 26, 521 (1997)]. The present evaluation is limited to the following families of atmospherically important reactions: Ox, HOx, NOx, and SOx. The work has been carried out by the authors under the auspices of the IUPAC Subcommittee on Gas Phase Kinetic Data Evaluation for Atmospheric Chemistry. Data sheets have been prepared for 151 thermal and photochemical reactions, containing summaries of the available experimental data with notes giving details of the experimental procedures. For each thermal reaction, a preferred value of the rate coefficient at 298 K is given together with a temperature dependence where possible. The selection of the preferred value is discussed and estimates of the accuracies of the rate coefficients and temperature coefficients have been made for each reaction. For each photochemical reaction the data sheets list the preferred values of the photoabsorption cross-sections and the quantum yields of the photochemical reactions together with comments on how they were selected. The data sheets are intended to provide the basic physical chemical data needed as input for calculations which model atmospheric chemistry. A table summarizing the preferred rate data is provided, together with an appendix listing the available data on enthalpies of formation of the reactant and product species.
Evaluated Kinetic, Photochemical and Heterogeneous Data for Atmospheric Chemistry: Supplement V.   IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry
Authors: Atkinson R. , Baulch D. L. , Cox R. A. , Hampson R. F. , Kerr J. A. , Rossi M. J. , Troe J.
Published: June 2010

This paper updates and extends previous critical evaluations of the kinetics and of gas-phase of neutral species involved in [J. Phys. Chem. Ref. Data 9, 295 (1980); 11, 327 (1982); 13, 1259 (1984); 18, 881 (1989); 21, 1125 (1992)]. The work has been carried out by the authors under the auspices of the IUPAC Subcommittee on Gas Phase Kinetic Data Evaluation for Data sheets have been prepared for 658 thermal and containing summaries of the available experimental data with notes giving details of the experimental procedures. For each a preferred value of the rate coefficient at 298 K is given together with a dependence where possible. The selection of the preferred value is discussed and estimates of the accuracies of the rate coefficients and coefficients have been made for each The data sheets are intended to provide the basic physical chemical data needed as input for calculations which model A table summarizing the preferred rate data is provided, together with an appendix listing the available data on of the reactant and product species. We have also included for the first time in this series of evaluations a section on heterogeneous of importance in Key words: air pollution; data evaluation; gas phase; heterogeneous atmospheric cross-section, quantum yield; rate coefficient.
The Viscosity of Carbon Dioxide
Authors: Fenghour A. , Wakeham William A. , Vesovic V.
Published: June 2010

When representative equations for the viscosity of carbon dioxide were published in 1990, it was recognized that, owing to inconsistencies among the available experimental liquid viscosity data which could not be resolved, new measurements were necessary. Since then, two new sets of measurements have been performed and it is appropriate to revise the published equations in order to improve their performance in the liquid region. In the previous work, the excess viscosity was represented by two separate equations, one for the gas phase and the other, a provisional one, for the liquid phase. Both equations were joined by a blending function. In the present work, the excess viscosity for the whole thermodynamic surface is represented by one equation. The resulting overall viscosity representation for carbon dioxide covers the temperature range 200 K⩽T⩽1500 K and densities up to 1400 kg m−3. In terms of pressure, the viscosity representation is valid up to 300 MPa for temperatures below 1000 K, whereas for higher temperatures and owing to the limitation of the equation of state used, the upper pressure limit is restricted to 30 MPa. The uncertainties associated with the proposed representation vary from ±0.3% for the viscosity of the dilute gas near room temperature to ±5.0% at the highest pressures. Tables of viscosity generated by the representative equations are included for easy reference and to assist validation of computer coding.
Survey and Assessment of Available Measurements on Thermodynamic Properties of the Mixture {Water+Ammonia}
Authors: Tillner-Roth Reiner , Friend Daniel G.
Published: June 2010

Mixtures of water and ammonia play an important role in absorption refrigeration cycles and have received attention as working fluids in modern power generation cycles. For design and simulations during the development of any application, the thermodynamic properties have to be known accurately. Measurements of available thermodynamic data are compiled and summarized. The data sets are compared, using a Helmholtz free energy formulation. Recommendations are given for which data sets are suited to serve as a basis for an equation of state formulation of the thermodynamic properties of {water+ammonia}. Gaps in the database are shown to give experimenters orientation for future research.
Electron Interactions with C2F6
Authors: Christophorou L. G. , Olthoff J. K.
Published: June 2010

Perfluoroethane (C2F6, hexafluoroethane) is a man-made gas with many important applications (e.g., in the aluminum industry, the semiconductor industry, plasma chemistry and etching technologies, and pulsed power switching). In these and other uses, knowledge of the interactions of slow electrons (kinetic energies less than about 100 eV) is fundamental in optimizing performance parameters involved in the particular application. We, therefore, have critically evaluated and synthesized existing knowledge on electron interactions with C2F6. The following cross sections and their intercomparison are presented and discussed: total electron scattering, momentum transfer, integral elastic, differential elastic, differential vibrational, vibrational inelastic, total ionization, partial ionization, total dissociation, and electron attachment. Information is presented also on the coefficients for electron impact ionization, effective ionization, electron attachment, and electron transport (lateral diffusion coefficient and drift velocity), as well as on the rate constant for electron attachment as a function of the mean electron energy and gas temperature. While some information is available for these cross sections, additional measurements are needed for each of them, especially for inelastic electron scattering and momentum transfer. No published data are available for dissociation of C2F6 into neutral fragments. The coefficients are generally better known than the cross sections although further measurements on electron diffusion coefficients and electron attachment at high E/N values are indicated.
Reference Correlation of the Viscosity of Propane
Authors: Vogel E. , Küchenmeister C. , Bich E. , Laesecke A.
Published: June 2010

A new representation of the viscosity of propane includes a zero-density correlation and an initial-density dependence correlation based on the kinetic theory of dilute gases and on the Rainwater–Friend theory. The higher density contributions of the residual viscosity in the representation are formed by a combination of double polynomials in density and reciprocal temperature, and a free-volume term with a temperature-dependent close-packed density. The full surface correlation is based on a set of primary experimental data selected as a result of a critical assessment of the available information from 37 original viscosity studies. The review refers to 96 citations altogether. The validity of the representation extends from the triple point to 600 K and 100 MPa in accordance with the modified Benedict–Webb–Rubin equation of state. The uncertainty of the representation varies from ±0.4% for the viscosity of the dilute gas phase between room temperature and 600 K, to about ±2.5% for the range 100–475 K up to about 30 MPa, and to about ±4% for points outside this range. Tables of the viscosity according to the representative equations at selected temperatures and pressures and along the saturation line provide easy reference as well as the validation of computer codes.
Structure of the full-length Shaker potassium channel Kv1.2 by normal-mode-based X-ray crystallographic refinement
Authors: Chen Xiaorui , Wang Qinghua , Ni Fengyun , Ma Jianpeng
Published: June 2010

Voltage-dependent potassium channels (Kv) are homotetramers composed of four voltage sensors and one pore domain. Because of high-level structural flexibility, the first mammalian Kv structure, Kv1.2 at 2.9 Å, has about 37% molecular mass of the transmembrane portion not resolved. In this study, by applying a novel normal-mode-based X-ray crystallographic refinement method to the original diffraction data and structural model, we established the structure of full-length Kv1.2 in its native form. This structure offers mechanistic insights into voltage sensing. Particularly, it shows a hydrophobic layer of about 10 Å at the midpoint of the membrane bilayer, which is likely the molecular basis for the observed “focused electric field” of Kv1.2 between the internal and external solutions. This work also demonstrated the potential of the refinement method in bringing up large chunks of missing densities, thus beneficial to structural refinement of many difficult systems.
Ligand-directed c-Jun N-terminal kinase activation disrupts opioid receptor signaling
Authors: Melief Erica J. , Miyatake Mayumi , Bruchas Michael R. , Chavkin Charles
Published: June 2010

Ligand-directed signaling has been suggested as a basis for the differences in responses evoked by otherwise receptor-selective agonists. The underlying mechanisms are not understood, yet clearer definition of this concept may be helpful in the development of novel, pathway-selective therapeutic agents. We previously showed that κ-opioid receptor activation of JNK by one class of ligand, but not another, caused persistent receptor inactivation. In the current study, we found that the μ-opioid receptor (MOR) could be similarly inactivated by a specific ligand class including the prototypical opioid, morphine. Acute analgesic tolerance to morphine and related opioids (morphine-6-glucuronide and buprenorphine) was blocked by JNK inhibition, but not by G protein receptor kinase 3 knockout. In contrast, a second class of μ-opioids including fentanyl, methadone, and oxycodone produced acute analgesic tolerance that was blocked by G protein receptor kinase 3 knockout, but not by JNK inhibition. Acute MOR desensitization, demonstrated by reduced D-Ala2-Met5-Glyol-enkephalin–stimulated [35S]GTPγS binding to spinal cord membranes from morphine-pretreated mice, was also blocked by JNK inhibition; however, desensitization of D-Ala2-Met5-Glyol-enkephalin–stimulated [35S]GTPγS binding following fentanyl pretreatment was not blocked by JNK inhibition. JNK-mediated receptor inactivation of the κ-opioid receptor was evident in both agonist-stimulated [35S]GTPγS binding and opioid analgesic assays; however, gene knockout of JNK 1 selectively blocked κ-receptor inactivation, whereas deletion of JNK 2 selectively blocked MOR inactivation. These findings suggest that ligand-directed activation of JNK kinases may generally provides an alternate mode of G protein–coupled receptor regulation.
Vaginal microbiome of reproductive-age women
Authors: Ravel Jacques , Gajer Pawel , Abdo Zaid , Schneider G. Maria , Koenig Sara S. K. , McCulle Stacey L. , Karlebach Shara , Gorle Reshma , Russell Jennifer , Tacket Carol O. , Brotman Rebecca M. , Davis Catherine C. , Ault Kevin , Peralta Ligia , Forney Larry J.
Published: June 2010

The means by which vaginal microbiomes help prevent urogenital diseases in women and maintain health are poorly understood. To gain insight into this, the vaginal bacterial communities of 396 asymptomatic North American women who represented four ethnic groups (white, black, Hispanic, and Asian) were sampled and the species composition characterized by pyrosequencing of barcoded 16S rRNA genes. The communities clustered into five groups: four were dominated by
Lactobacillus iners, L. crispatus, L. gasseri
, or
L. jensenii
, whereas the fifth had lower proportions of lactic acid bacteria and higher proportions of strictly anaerobic organisms, indicating that a potential key ecological function, the production of lactic acid, seems to be conserved in all communities. The proportions of each community group varied among the four ethnic groups, and these differences were statistically significant [χ
2
(10) = 36.8,
P
< 0.0001]. Moreover, the vaginal pH of women in different ethnic groups also differed and was higher in Hispanic (pH 5.0 ± 0.59) and black (pH 4.7 ± 1.04) women as compared with Asian (pH 4.4 ± 0.59) and white (pH 4.2 ± 0.3) women. Phylotypes with correlated relative abundances were found in all communities, and these patterns were associated with either high or low Nugent scores, which are used as a factor for the diagnosis of bacterial vaginosis. The inherent differences within and between women in different ethnic groups strongly argues for a more refined definition of the kinds of bacterial communities normally found in healthy women and the need to appreciate differences between individuals so they can be taken into account in risk assessment and disease diagnosis.
Crystal structure of α-COP in complex with ϵ-COP provides insight into the architecture of the COPI vesicular coat
Authors: Hsia Kuo-Chiang , Hoelz André
Published: June 2010

The heptameric coatomer complex forms the protein shell of membrane-bound vesicles that are involved in transport from the Golgi to the endoplasmatic reticulum and in intraGolgi trafficking. The heptamer can be dissected into a heterotetrameric F-subcomplex, which displays similarities to the adapter complex of the “inner” coat in clathrin-coated vesicles, and a heterotrimeric B-subcomplex, which is believed to form an “outer” coat with a morphology distinct from that of clathrin-coated vesicles. We have determined the crystal structure of the complex between the C-terminal domain (CTD) of α-COP and full-length ϵ-COP, two components of the B-subcomplex, at a 2.9 Å resolution. The α-COP
CTD
•ϵ-COP heterodimer forms a rod-shaped structure, in which ϵ-COP adopts a tetratricopeptide repeat (TPR) fold that deviates substantially from the canonical superhelical conformation. The α-COP CTD adopts a U-shaped architecture that complements the TPR fold of ϵ-COP. The ϵ-COP TPRs form a circular bracelet that wraps around a protruding β-hairpin of the α-COP CTD, thus interlocking the two proteins. The α-COP
CTD
•ϵ-COP complex forms heterodimers in solution, and we demonstrate biochemically that the heterodimer directly interacts with the Dsl1 tethering complex. These data suggest that the heterodimer is exposed on COPI vesicles, while the remaining part of the B-subcomplex oligomerizes underneath into a cage.