bluuebunny/crossref_metadata_2025 huggingface dataset:
Ideal Gas Thermodynamic Properties of Six Chloroethanes
Authors: Chao J. , Rodgers A. S. , Wilhoit R. C. , Zwolinski B. J.
Published: June 2010

The thermodynamic properties: Cpo, So, Ho−H0o,−(Go−H0o)/T, ΔHfo, ΔGfo, and log Kf for chloroethane, 1,1-dichloroethane, 1,1,1-trichloroethane, 1,1,1,2-tetrachloroethane, pentachloroethane, and hexachloroethane in the ideal gaseous state in the temperature range from 0 to 1500 K and at 1 atm were evaluated by statistical thermodynamic methods based on a rigid-rotor harmonic-oscillator model. The internal rotation contributions to thermodynamic functions were calculated by using a partition function formed by summation of internal rotation energy levels. The internal rotation barrier heights (in kcal mol-1) employed for generation of the energy levels for each of the above six chloroethanes are: 3.69, 3.54, 5.08, 10.38, 14.43, and 14.7, respectively. The calculated heat capacities and entropies are compared with available experimental data. The derived values of Cpo, So, and ΔHfo at 298.15 and 700 K are compared with those reported in the other major compilations.
Microwave Spectra of Molecules of Astrophysical Interest VIII. Sulfur Monoxide
Authors: Tiemann Eberhard
Published: June 2010

The available data on the microwave spectrum of sulfur monoxide (SO) is critically reviewed and tabulated. Molecular data such as rotational constants, hyperfine coupling constants, electric dipole moment, and magnetic g-factors are given. All rotational transitions up to 350 GHz for the isotopic species 32S16O, 34S16O, and 32S18O in the ground vibrational state are calculated and tabulated along with their estimated 95 percent confidence levels. The line strengths of all tabulated transitions have been determined. A bibliography of SO is given which includes results from microwave spectroscopy as well as from electron paramagnetic resonance.
Tables of Molecular Vibrational Frequencies. Part 8
Authors: Shimanouchi T.
Published: June 2010

The compilations of fundamental vibrational frequencies of molecules previously published in the NSRDS—NBS publication series and in this journal are here extended to 49 additional molecules. Selected values of the fundamental vibrational frequencies are given for each molecule, together with observed infrared and Raman spectral data and citations to the original literature. The selection of vibrational fundamentals has been based on careful studies of the spectral data and comprehensive normal-coordinate analyses. An estimate of the accuracy of the selected values is included. The tables provide a convenient source of information for those who require vibrational energy levels and related properties in molecular spectroscopy, thermodynamics, analytical chemistry, and other fields of physics and chemistry.
Elastic Properties of Metals and Alloys. II. Copper
Authors: Ledbetter H. M. , Naimon E. R.
Published: June 2010

The elastic properties of copper have been compiled and reviewed. Polycrystalline elastic constants included are: Young's modulus, the shear modulus, the bulk modulus, and Poisson's ratio. Single-crystal constants of second-, third-, and fourth-order are included. Over 200 references to the experimental literature are given. A few theoretical numbers are included. When sufficient data exist, best values are recommended together with their standard errors. Effects on the elastic constants of temperature, pressure, and mechanical (plastic) deformation are included. The Cauchy (central-force) relationships and the single-crystal—polycrystal relationship are also discussed.
Spin injection and circular polarized electroluminescence from InAs-based spin-light emitting diode structures
Authors: Meining C. J. , Stier A. V. , McCombe B. D. , Chado I. , Grabs P. , Schmidt G. , Molenkamp L. W.
Published: June 2010

We have investigated circularly polarized electroluminescence (EL) from hybrid II-Mn-VI/III–V light emitting diodes (LED’s) at low temperatures in magnetic fields upto 10 T. Both magnetic (the Brillouin paramagnet Cd1−xMnxSe) and nonmagnetic (CdSe) injectors were studied. Electrons, spin unpolarized (n-CdSe) or spin-polarized (n-CdMnSe), were injected into wide InAs quantum wells, where they recombined with unpolarized holes injected from p-type InAs/AlAsSb layers. Detailed measurements and modeling of the circular polarization of the resulting midinfrared EL were carried out to explore and quantify the additional complexities of this materials system compared with the extensively studied GaAs-based spin-LED structures. We show that optical and spin polarization in narrow gap semiconductors such as InAs are not simply related to each other. To analyze the complex relationship, we have developed and used a detailed rate equation model, which incorporates the band-structure of electrons and holes in a magnetic field, a finite ratio of recombination and spin-flip times, and the spin polarization of the CdMnSe spin-aligner as a function of injection current. The latter was determined in situ by circular polarized photoluminescence measurements on the injector material. Experimentally, the circular polarization degrees of magnetic and nonmagnetic structures are observed to be very similar, when the magnetic samples have low effective Mn incorporation. This results from a combination of the consequently low spin polarization of the aligner and comparable spin and recombination life times in InAs.
Modeling of gas adsorption on graphene nanoribbons
Authors: Saffarzadeh Alireza
Published: June 2010

We present a theory to study gas molecules adsorption on armchair graphene nanoribbons (AGNRs) by applying the results of ab initio calculations to the single-band tight-binding approximation. In addition, the effect of edge states on the electronic properties of AGNR is included in the calculations. Under the assumption that the gas molecules adsorb on the ribbon sites with uniform probability distribution, the applicability of the method is examined for finite concentrations of adsorption of several simple gas molecules (CO, NO, CO2, NH3) on 10-AGNR. We show that the states contributed by the adsorbed CO and NO molecules are quite localized near the center of original band gap and suggest that the charge transport in such systems cannot be enhanced considerably, while CO2 and NH3 molecules adsorption acts as acceptor and donor, respectively. The results of this theory at low gas concentration are in good agreement with those obtained by density-functional theory calculations.
Modeling of ac dielectric barrier discharge
Authors: Shang J. S. , Huang P. G.
Published: June 2010

The qualitative electrodynamic field of the dielectric barrier discharge in air is studied by a three-component, drift-diffusion plasma model including the Poisson equation of plasmadynamics. The critical media interface boundary conditions independent of the detailed mechanisms of surface absorption, diffusion, recombination, and charge accumulation on electrode or dielectrics are developed from the theory of electromagnetics. The computational simulation duplicates the self-limiting feature of dielectric barrier discharge for preventing corona-to-spark transition, and the numerical results of the breakdown voltage are compared very well with data. According to the present modeling, the periodic electrodynamic force due to charge separation over the electrodes also exerts on alternative directions from the exposed to encapsulated electrodes over a complete ac cycle as experimental observations.
Real-time and indicator-free detection of aqueous nitric oxide with hydrogel film
Authors: Chao Yu-Chiang , Yeh Shih-De , Zan Hsiao-Wen , Chang Gao-Fong , Meng Hsin-Fei , Hung Chen-Hsiung , Meng Tzu-Ching , Hsu Chain-Shu , Horng Sheng-Fu
Published: June 2010

A sensing hydrogel film is demonstrated for real-time and indicator-free detection of nitric oxide (NO) in aqueous solution. The film composed of NO probe 11,16-bisphenyl-6,6,21,21-tetramethyl-m-benzi-6,21-porphodimetheno-chloro-zinc(II) and host polymer poly(2-hydroxyethyl methacrylate). The water-containing nature of this sensing hydrogel film makes the surface area high. The response time is bellow 10 s. This sensing hydrogel film also shows high selectivity, sensitivity, and stability in various pH values.
Modification of Ag(111) surface electronic structure via weak molecular adsorption of adenine measured with low temperature scanning tunneling microscopy and spectroscopy
Authors: Andrews Katie M. , Pearl Thomas P.
Published: June 2010

Low temperature scanning tunneling microscopy and spectroscopy have been used to resolve modifications to the Ag(111) surface electronic structure due to the weak adsorption of the nucleobase adenine. Differential conductance spectroscopy recorded at 15 K reveals an upward energetic shift of the surface state native to Ag(111) from a band edge of −67 meV on the clean surface to +82.5 meV recorded over adenine islands. Differential conductance images show the impact of adenine domains on the density of available states as a function of energy relative to the uncovered Ag terraces as well as free-electron-like scattering in the adenine domains. Dispersion of the parallel wave vector of scattered electrons in the adenine domains is compared with the dispersion for electron scattering in bare silver and the ratio of effective masses for electrons in those bands is 1.1±0.2. It is hypothesized that this shift occurs due to a combination of effects brought on by the adsorption of adenine including dielectric screening of the first image potential.
Link invariants for flows in higher dimensions
Authors: García-Compeán Hugo , Santos-Silva Roberto
Published: June 2010

Linking numbers in higher dimensions and their generalization including gauge fields are studied in the context of BF theories. The linking numbers associated with n-manifolds with smooth flows generated by divergence-free p-vector fields, endowed with an invariant flow measure, are computed in the context of quantum field theory. They constitute invariants of smooth dynamical systems (for nonsingular flows) and generalize previous proposals of invariants. In particular, they generalize Arnold’s asymptotic Hopf invariant from three to higher dimensions. This invariant is generalized by coupling with a non-Abelian gauge flat connection with nontrivial holonomy. The computation of the asymptotic Jones–Witten invariants for flows is naturally extended to dimension n=2p+1. Finally, we give a possible interpretation and implementation of these issues in the context of 11-dimensional supergravity and string theory.
Solution processed tetrasubstituted zinc phthalocyanine as an active layer in organic field effect transistors
Authors: Chaure Nandu B. , Basova Tamara , Zahedi Marjan , Ray Asim K. , Sharma Ashwani K. , Durmuş Mahmut , Ahsen Vefa
Published: June 2010

Spun films of liquid crystalline peripheral-tetrasubstituted zinc (II) phthalocyanine (Pc) derivatives have been employed as active organic semiconducting layers in the fabrication of organic field effect transistors. The Pc molecules in the thin film formulation are stacked perpendicular to the substrate. Values of 1.8×10−4 cm2 V−1 s−1 and 103 were estimated for the field-effect mobility and on/off ratio, respectively, from the hysteresis-free transistor characteristics. The transistor can be switched on and off at a relatively low value of 3.7 V for threshold voltage. The carrier transport is believed to be largely determined by the multidomain Pc film structure.
Thin film morphologies of π-conjugated rod-coil block copolymers with thermoresponsive property: A combined experimental and molecular simulation study
Authors: Chang Wei-Hsuan , Chou Shih-Hao , Lin Jiang-Jen , Chen Wen-Chang , Sheng Yu-Jane
Published: June 2010

A combined experimental and simulational investigation is performed to study the surface morphologies of polymer films formed by poly[2,7-(9,9-dihexylfluorene)]-b-poly[N-isopropylacrylamide] (PF-b-PNIPAAm) rod-coil block copolymers, where PF possesses π-π interactions and PNIPAAm is known to exhibit a coil-to-globule phase transition at T=32 °C. Two (PF-b-PNIPAAm) rod-coil block copolymers with different block ratios are synthesized and used to prepare thin films on the quartz glass by physisorption. The surface structures of the thermoresponsive polymer films are found to alter significantly in response to thermostimuli. Small, hemispherical domains of the aggregations of rod-blocks are formed at low temperatures. As the temperature increases, the conformations transform to isolated islands, wormlike structures, or even networklike morphologies depending on the grafting density. These morphological transformations due to temperature variation are consistent with simulation findings. The photophysical properties of PF-b-PNIPAAm films are also found to vary with thermostimuli. The PL spectra reveals that the emission originates from the aggregation of PF blocks and the intensity changes as temperature varies. Our study demonstrates that the surface morphologies and the corresponding photophysical properties of the PF-b-PNIPAAm polymer films can be tuned by thermostimuli.
On asymptotic structure at null infinity in five dimensions
Authors: Tanabe Kentaro , Tanahashi Norihiro , Shiromizu Tetsuya
Published: June 2010

We discuss the asymptotic structure of null infinity in five dimensional space-times. Since it is known that the conformal infinity is not useful for odd higher dimensions, we shall employ the coordinate based method such as the Bondi coordinate first introduced in four dimensions. Then we will define the null infinity and identify the asymptotic symmetry. We will also derive the Bondi mass expression and show its conservation law.
A dynamic correspondence between Bose–Einstein condensates and Friedmann–Lemaître–Robertson–Walker and Bianchi I cosmology with a cosmological constant
Authors: D’Ambroise Jennie , Williams Floyd L.
Published: June 2010

In some interesting work of James Lidsey, the dynamics of Friedmann–Lemaître–Robertson–Walker (FLRW) cosmology with positive curvature and a perfect fluid matter source is shown to be modeled in terms of a time-dependent, harmonically trapped Bose–Einstein condensate. In the present work, we extend this dynamic correspondence to both FLRW and Bianchi I cosmologies in arbitrary dimension, especially when a cosmological constant is present.
On the nonlocality of the fractional Schrödinger equation
Authors: Jeng M. , Xu S.-L.-Y. , Hawkins E. , Schwarz J. M.
Published: June 2010

A number of papers over the past eight years have claimed to solve the fractional Schrödinger equation for systems ranging from the one-dimensional infinite square well to the Coulomb potential to one-dimensional scattering with a rectangular barrier. However, some of the claimed solutions ignore the fact that the fractional diffusion operator is inherently nonlocal, preventing the fractional Schrödinger equation from being solved in the usual piecewise fashion. We focus on the one-dimensional infinite square well and show that the purported ground state, which is based on a piecewise approach, is definitely not a solution of the fractional Schrödinger equation for the general fractional parameter α. On a more positive note, we present a solution to the fractional Schrödinger equation for the one-dimensional harmonic oscillator with α=1.
Local deposition of high-purity Pt nanostructures by combining electron beam induced deposition and atomic layer deposition
Authors: Mackus A. J. M. , Mulders J. J. L. , van de Sanden M. C. M. , Kessels W. M. M.
Published: June 2010

An approach for direct-write fabrication of high-purity platinum nanostructures has been developed by combining nanoscale lateral patterning by electron beam induced deposition (EBID) with area-selective deposition of high quality material by atomic layer deposition (ALD). Because virtually pure, polycrystalline Pt nanostructures are obtained, the method extends the application possibilities of EBID, whereas compared to other area-selective ALD approaches, a much higher resolution is attainable; potentially down to sub-10 nm lateral dimensions.
Photoluminescence-induced oscillations in porous anodic aluminum oxide films grown on Si: Effect of the interface and porosity
Authors: Gardelis S. , Nassiopoulou A. G. , Gianneta V. , Theodoropoulou M.
Published: June 2010

We report that porous anodic alumina (aluminum oxide: Al2O3) (PAA) thin films directly grown on Si show clear oscillations in their photoluminescence (PL) spectra which are ascribed to PL-induced interferences within the Fabry–Pérot optical cavity formed by the PAA film on Si, that involve the air/oxide and oxide/Si interfaces. The existence of the PL-induced oscillations is indicative of the high quality of the interface of the PAA film with Si, which is both planar and smooth. We show that by using these oscillations we can develop a sensitive optical method of measuring the porosity of PAA thin films on Si if we know the film thickness. The method is based on the calculation of the effective refractive index of the PAA film derived from the PL-induced oscillations, which is then introduced into the Bruggeman equation in order to derive the porosity of the film.
Highly efficient Brillouin amplification of strong Stokes seed
Authors: Guo Qi , Lu Zhiwei , Wang Yulei
Published: June 2010

Brillouin amplification of strong Stokes seed, which can achieve the output energy of 400 mJ and amplified efficiency of about 85% under the condition that the energy of Stokes beam and pump beam is in the ratio of 39.5/1, is reported. The relationship between output energy of strong signal Brillouin amplification and the energy of Stokes beam as well as pump beam, the interaction length, absorption coefficient is investigated. The design of strong signal Brillouin amplification system with high output energy is also provided.
Realizations of 3-Lie algebras
Authors: Bai Ruipu , Bai Chengming , Wang Jinxiu
Published: June 2010

3-Lie algebras have close relationships with many important fields in mathematics and mathematical physics. In this paper, we provide a construction of 3-Lie algebras in terms of Lie algebras and certain linear functions. Moreover, with the construction from γ-matrices and two-dimensional extensions of metric Lie algebras, all the complex 3-Lie algebras in dimension ≤5 are obtained along this approach. As a special case, we study the structure of the 3-Lie algebras constructed from the general linear Lie algebras with trace forms and prove that they are semisimple and local.
Thermal equation of state of TiC: A synchrotron x-ray diffraction study
Authors: Yu Xiaohui , Lin Zhijun , Zhang Jianzhong , Wang Liping , Ding Zejun , Jin Changqing , Zhao Yusheng
Published: June 2010

The pressure–volume–temperature measurements were carried out for titanium carbide (TiC) at pressures and temperatures up to 8.1 GPa and 1273 K using energy-dispersive synchrotron x-ray diffraction. Thermoelastic parameters were derived for TiC based on a modified high-temperature Birch–Murnaghan equation of state and a thermal pressure approach. With the pressure derivative of the bulk modulus, K0′, fixed at 4.0, we obtain: the ambient bulk modulus K0=268(6) GPa, which is comparable to previously reported value; temperature derivative of bulk modulus at constant pressure (∂KT/∂T)P=−0.026(9) GPa K−1, volumetric thermal expansivity αT(K−1)=a+bT with a=1.62(12)×10−5 K−1 and b=1.07(17)×10−8 K−2, pressure derivative of thermal expansion (∂α/∂P)T=(−3.62±1.14)×10−7 GPa−1 K−1, and temperature derivative of bulk modulus at constant volume (∂KT/∂T)V=−0.015(8) GPa K−1. These results provide fundamental thermophysical properties for TiC for the first time and are important to theoretical and computational modeling of transition metal carbides.
Electron coherent diffraction tomography of a nanocrystal
Authors: Dronyak Roman , Liang Keng S. , Tsai Jin-Sheng , Stetsko Yuri P. , Lee Ting-Kuo , Chen Fu-Rong
Published: June 2010

Coherent diffractive imaging (CDI) with electron or x-ray sources is a promising technique for investigating the structure of nanoparticles down to the atomic scale. In electron CDI, a two-dimensional reconstruction is demonstrated using highly coherent illumination from a field-emission gun as a source of electrons. In a three-dimensional (3D) electron CDI, we experimentally determine the morphology of a single MgO nanocrystal using the Bragg diffraction geometry. An iterative algorithm is applied to invert the 3D diffraction pattern about a (200) reflection of the nanoparticle measured at an angular range of 1.8°. The results reveal a 3D image of the sample at ∼8 nm resolution, and agree with a simulation. Our work demonstrates an alternative approach to obtain the 3D structure of nanocrystals with an electron microscope.
Three-dimensional imaging of pore structures inside low-κ dielectrics
Authors: Xin Huolin L. , Ercius Peter , Hughes Kevin J. , Engstrom James R. , Muller David A.
Published: June 2010

The three-dimensional reconstruction of a porous low-dielectric constant film (κ=2.5), resolving pores as small as 1 nm, was achieved using annular dark-field scanning transmission electron tomography, enabling quantitative measurements of the pore morphologies and size distribution. Most large pores were elliptical. Together with log-normal pore-size distribution, this suggests pore coalescence during the material’s growth. Ellipsometric porosimetry indicates a high degree of interconnectivity between pores. Tomography shows the material exhibits little large-scale pore connectivity, thus placing an upper limit on the size of the interconnections at below 1 nm. Systematic errors in the tomographic and ellipsometric size distributions appear to be largely complementary.
Compositionally driven ferroelectric phase transition in xBiInO3–(1−x)BaTiO3: a lead-free perovskite-based piezoelectric material
Authors: Datta K. , Suard E. , Thomas P. A.
Published: June 2010

A comprehensive structural investigation has been carried out on xBiInO3–(1−x)BaTiO3, where x≤0.25, using the high resolution neutron powder diffractometer D2B at Institut Laue-Langevin, France. The room temperature structures of eight different compositions between x=0.03 and 0.25 of this solid solution have been determined through Rietveld refinement. A gradual structural phase transition has been observed as a function of composition, where the tetragonal (P4mm) structure (ferroelectric phase) has transformed into a cubic (Pm3¯m) structure (paraelectric phase) after passing through a region of coexisting phases. Details of the crystallographic information obtained from the refinement have been presented.
Study on reaction mechanism of dehydrogenation of magnesium hydride by in situ transmission electron microscopy
Authors: Isobe Shigehito , Ono Akifumi , Yao Hao , Wang Yongming , Hashimoto Naoyuki , Ohnuki Somei
Published: June 2010

In situ observation on dehydrogenation of MgH2 was performed by using transmission electron microscope (TEM). The dehydrogenation of MgH2 with 1 mol % Nb2O5 and formation of nanosized Mg particles were observed at 150 °C. Nb2O5 was not confirmed in diffraction patterns and TEM images probably due to wide dispersion. On MgH2 with 10 mol % Nb2O5, the high resolution TEM could recognize the dehydrogenation at the interface between MgH2 and Nb2O5, proceeding with increasing temperature. This suggests that hydrogen atoms could diffuse from MgH2 phase to the interface between Mg and Nb2O5, resulting in formation of hydrogen molecules at the interface.

At the request of the authors, this article is being retracted effective 27 June 2017.
Tailoring the luminescence emission of ZnO nanostructures by hydrothermal post-treatment in water
Authors: Yao Baodian , Feng Lin , Cheng Chun , Loy Michael M. T. , Wang Ning
Published: June 2010

ZnO nanorods and nanowires fabricated from solution methods exhibit poor optical properties. Using hydrothermal post-treatment in pure water, the green emission can be significantly suppressed at 250 °C and completely eliminated at 350 °C. Meanwhile, the near-band-edge UV radiative recombination efficiency is greatly improved and the UV emission intensity is increased up to 50 times. The morphology and structure of the ZnO nanostructures remain intact after the treatment. As evidenced by the electron paramagnetic resonance investigation, this simple treatment can completely remove or passivate the point defects responsible for the green emission of as-grown ZnO.
Diffusion in copper and copper alloys. Part III. Diffusion in systems involving elements of the groups IA, IIA, IIIB, IVB, VB, VIB, and VIIB
Authors: Butrymowicz Daniel B. , Manning John R. , Read Michael E.
Published: June 2010

A survey, comparison, and critical analysis is presented of data compiled from the scientific literature concerning diffusion in copper alloy systems involving elements in Groups IA, IIA, IIIB, IVB, VB, VIB, and VIIB. Here the term ’’copper alloy system’’ is interpreted in the broadest sense. For example, the review of diffusion in the Cu-M system reports all diffusion situations which involve both copper and element M, including diffusion of Cu in M or in any binary, ternary or multicomponent alloy containing M; diffusion of M in Cu or in any alloy containing Cu; and diffusion of any element in any alloy containing both Cu and M. Topics include volume diffusion, surface diffusion, grain boundary diffusion, tracer diffusion, alloy interdiffusion, electromigration, thermomigration, dislocation-pipe diffusion, and diffusion in molten metals. An extensive biblography is presented along with figures, tabular presentation of data and discussion of results.
Binding energies in atomic negative ions
Authors: Hotop H. , Lineberger W. C.
Published: June 2010

A survey of the electron affinity determinations for the elements up to Z=85 is presented, and based upon these data, a set of recommended electron affinities is established. Recent calculations of atomic electron affinities and the major semiempirical methods are discussed and compared with experiment. The experimental methods which yield quantitative electron binding energy data are described and intercompared Based primarily upon extrapolation techniques, fine structure splittings for these ions and excited state term energies are given.
A survey of electron swarm data
Authors: Dutton J.
Published: June 2010

An electron swarm consists of a small number density n of electrons in a gas of much higher number density N. The mean energy and energy distribution of such a swarm are determined by the value of E/N where E is the electric field. At any given value E/N the swarm may be characterized by the values of eight parameters, viz; drift velocity, diffusion coefficient. (diffusion coefficient/mobility, excitation coefficient, electron attachment coefficient, electron detachment coefficient, ionization coefficient, recombination coefficient. In this survey, data on these parameters obtained by a variety of experimental techniques are collected, discussed, and compared graphically. Also included on the graphs are computed values of the parameters obtained in many cases from cross sections and energy distributions chosen to give the best fit with the swarm data. Selected tabulations of the data are also given except in cases for which the accuracy of the data is not sufficient to warrant numerical presentation. The mean energy of the electron swarms ranges from thermal to several electron volts and the gases for which data are given are the rare gases, the common molecular gases (H2, N2, O2, CO, NO, CO2, NO2) and air. The survey also contains an extensive bibliography which includes references (i) to publications on electron swarms in a much wider range of gases than those for which data are given and (ii) to papers concerned with energy distributions, conductivity and ionization coefficients in crossed electric and magnetic fields in addition to those relating to the eight parameters listed above.
Scaled equation of state parameters for gases in the critical region
Authors: Sengers J. M. H. Levelt , Greer W. L. , Sengers J. V.
Published: June 2010

The anomalous thermodynamic behavior of fluids near the critical point can be described in terms of sealing laws. In this paper we consider two critical region equations of state, to be referred to as the NBS equation and the Linear Model parametric equation, that satisfy the scaling laws. A complete formulation of the thermodynamic properties in terms of the two equations is given. The statistical methods used for fitting these equations to experimental data are described. Each of the equations is fitted to experimental equation of state data for six fluids, namely He3, He4, Xe, CO2, O2, and H2O. An evaluation of the recorded experimental material is included. We find that the two equations represent the experimental data in the range ‖T−Tc‖/Tc<0.03 and ‖p−pc‖/pc< 0.25 equally well and that the exponents and amplitudes of the power laws deduced from the two equations agree closely. The optimum critical exponents appear to vary little from substance to substance. Moreover, a restricted version of the Linear Model with only two freely adjustable constants, in addition to the critical point parameters and the critical exponents, fits the data well in most cases, in agreement with expectations based on universality of critical behavior. The principle of universality is discussed and applied to predict critical region parameters for nine additional fluids, including several for which only limited experimental information is available. These additional fluids are Ar, Kr, N2, H2, CH4, C2H4, SF6, NH3 and D2O. We thus conclude with a single universal equation for the critical region of all fifteen fluids considered in this paper.
Microwave spectra of molecules of astrophysical interest X. Isocyanic acid
Authors: Winnewisser G. , Hocking W. H. , Gerry M. C. L.
Published: June 2010

The available data on the microwave spectrum of isocyanic acid are critically reviewed for information applicable to radio astronomy. Molecular data such as rotational constants, centrifugal distortion parameters, dipole moments, hyperfine coupling constants, and structural parameters are tabulated. Detailed centrifugal distortion calculations have been carried out for all isotopic forms of this molecule, including DNCO. Transitions have been predicted for the parent molecule for the frequency range 160 MHz−300 GHz. All predicted transitions include error limits. The quoted uncertainties represent one standard deviation. A 95 percent confidence limit is obtained by using approximately twice the calculated standard deviation. Estimated error limits for the measured transitions are discussed. References are given for all data included.
Rate coefficients for ion-molecule reactions I. Ions containing C and H
Authors: Sieck L. Wayne , Lias Sharon G.
Published: June 2010

A compilation is presented of experimentally determined bimolecular and thi order rate coefficients for the reactions of hydrocarbon ions with neutral molecules in the vapor phase. The literature covered is from 1960 to the present, and both positive and negative ions are considered. Four hundred and fifty-eight separate reaction-pairs are tabulated, and the ionic reaction products and experimental conditions are specified wherever possible. Preferred values are suggested for a number of these processes.
Evaluated activity and osmotic coefficients for aqueous solutions: bi-univalent compounds of lead, copper, manganese, and uranium
Authors: Goldberg R. N.
Published: June 2010

A critical evaluation of the mean activity and osmotic coefficients in aqueous solutions of twelve bi-univalent compounds of lead, copper, manganese and uranium at 298.15 K is presented. Osmotic coefficients were calculated from direct vapor pressure measurements, from isopiestic measurements and and from freezing point depression measurements. Activity coefficients were calculated from electromotive force measurements on galvanic cells without transference. Given are empirical coefficients for three different correlating equations, obtained by a weighted least squares fit of the experimental data, and tables consisting of the activity coefficients of the compounds, the osmotic coefficients and activity of water, and the excess Gibbs energy of the solution as functions of the molality for each electrolyte system. The literature coverage is through the computerized version of Chemical Abstracts of April 1979.
Energy levels of potassium, K I through K XIX
Authors: Corliss Charles , Sugar Jack
Published: June 2010

Data on the energy levels of the potassium atom in all of its stages of ionization, as derived from the analyses of atomic spectra, have been critically compiled. In cases where only line classifications are reported in the literature, level values have been derived. Electron configurations, term designations, J-values, experimental g-values, and ionization energies are included.
Ion product of water substance, 0–1000 °C, 1–10,000 bars New International Formulation and its background
Authors: Marshall William L. , Franck E. U.
Published: June 2010

This paper is the background for a new international formulation for the ion product of water substance (May 1980) issued by the International Association for the Properties of Steam. The ion product of water (Kw) is represented by an equation, based on density and two quadratic functions of reciprocal absolute temperature, for use from 0 to 1000 °C and 1 to 10,000 bars pressure. The equation is believed to describe within ±0.01 units of log Kw* (where Kw* equals Kw/(mol kg−1)2) many of the measurements at saturated vapor pressure up to 200 °C, and to within ±0.02 units up to the critical temperature (374 °C). It also describes within the experimental uncertainty the several sets of measurements at high pressures and should provide values within ±0.05 and 0.30 units at low and high temperatures, respectively.
Activity and osmotic coefficients of aqueous sulfuric acid at 298.15 K
Authors: Staples Bert R.
Published: June 2010

A critical evaluation of the mean activity coefficient, γ±, and osmotic coefficient, φ, of aqueous sulfuric acid at 298.15 K is presented for the molality range of 0 to 28 mol⋅kg−1. Osmotic coefficients were calculated from direct vapor pressure measurements, from isopietic measurements or from freezing point depression measurements. Activity coefficients were calculated from electromotive force measurements of galvanic cells. A least-squares program was used to fit data from all sources using both φ and ln γ± as functions of molality. A nine parameter equation describes the osmotic coefficient, the mean activity coefficient, and the excess. Gibbs energy as a function of the one-half power of molality. The scientific literature has been covered through January, 1979.
Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry: Supplement I CODATA Task Group on Chemical Kinetics
Authors: Baulch D. L. , Cox R. A. , Crutzen P. J. , Hampson R. F. , Kerr J. A. , Troe J. , Watson R. T.
Published: June 2010

This paper updates and extends a previous critical evaluation of the kinetics and photochemistry of gas phase chemical reactions of neutral species involved in middle atmosphere chemistry (10–55 km altitude) [J. Phys. Chem. Ref. Data 9, 295 (1980)]. The work has been carried out by the authors under the auspices of the CODATA Task Group on Chemical Kinetics. Data sheets have been prepared for 228 thermal and photochemical reactions, containing summaries of the available experimental data with notes giving details of the experimental procedures. For each 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. 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.
Evaluation of Binary Excess Volume Data for C6 Hydrocarbons. Benzene+Cyclohexane
Authors: Smith Buford D. , Muthu Ol , Dewan Ashok , Gierlach Matthew
Published: June 2010

The methods used to evaluate excess volume data are described. The evaluation results for the benzene+cyclohexane system are presented. The needs for new experimental data are defined.
Evaluation of Binary PTxy Vapor–Liquid Equilibrium Data for C6 Hydrocarbons. Benzene+Cyclohexane
Authors: Smith Buford D. , Muthu Ol , Dewan Ashok , Gierlach Matthew
Published: June 2010

The methods used to evaluate subcritical binary PTxy vapor-liquid equilibrium data are described. The evaluation results for the benzene+cyclohexane system are presented. The needs for new experimental data are defined.
Thermodynamic Properties of Steam in the Critical Region
Authors: Sengers J. M. H. Levelt , Kamgar-Parsi B. , Balfour F. W. , Sengers J. V.
Published: June 2010

An analysis is presented of the experimental data on thermodynamic properties in the critical region of steam. The model used is that of revised and extended scaling, as given by the modern theory of critical phenomena. All thermodynamic properties are given in closed (parametric) form. The model has, in addition to three universal constants that are given by theory, sixteen adjustable parameters that were obtained by least-squares fit to PVT and speed-of-sound data. It is valid in the range 200–420 kg/m3 in density and 644–693 K in temperature. It accurately represents the experimental data for equation of state, vapor pressure, latent heat, specific heats Cp and Cv and speed of sound. Our analysis permits new estimates of the critical parameters of steam, and has led to a number of conclusions regarding the mutual consistency of the experimental data. Tabulated values of the thermodynamic properties of steam are appended to the paper.
Evaluation of Binary Excess Volume Data for C6 Hydrocarbons. Benzene+Hexane
Authors: Smith Buford D. , Muthu Ol , Dewan Ashok
Published: June 2010

The excess volume data for the benzene+hexane system are evaluated. The needs for new experimental data are defined. Key words: benzene; excess volume; hexane; volume change of mixing.
Evaluation of Binary P
T
x
y Vapor–Liquid Equilibrium Data for C6 Hydrocarbons. Benzene+Hexane
Authors: Smith Buford D. , Muthu Ol , Dewan Ashok
Published: June 2010

The binary PTxy vapor–liquid equilibrium data for the benzene+hexane system are evaluated. The needs for new experimental data are defined. Key words: activity coefficients; benzene; excess Gibbs function; hexane; vapor–liquid equilibrium.
International Tables of the Surface Tension of Water
Authors: Vargaftik N. B. , Volkov B. N. , Voljak L. D.
Published: June 2010

This paper presents a table for the surface tension of water from 0.01 to 374 °C and an interpolating equation which represents the values in the table to well within their estimated uncertainties. The table of values and the interpolating equation are those recommended by the International Association for the Properties of Steam (IAPS) in its recent official release. The experimental measurements of the surface tension of water and their uncertainties are discussed, as is the development of the IAPS tables.
Transport Properties of Liquid and Gaseous D2O over a Wide Range of Temperature and Pressure
Authors: Matsunaga N. , Nagashima A.
Published: June 2010

Data for the viscosity and thermal conductivity of dense gaseous and liquid heavy water (D2O) have been reviewed and critically evaluated. Selected data were fitted to equations, from which tables of values were generated from temperatures up to 500 °C and for pressures up to 100 MPa for the viscosity and up to 550 °C and 100 MPa for the thermal conductivity. The uncertainties of the tabular values were estimated. The present paper is intended to explain the background of the International Representations of the Viscosity and Thermal Conductivity of Heavy Water Substance of the International Association for the Properties of Steam. With the aid of the present correlations, the kinematic viscosity, thermal diffusivity, and Prandtl number have been calculated. The present status of the gaseous diffusion coefficient is also briefly reviewed.
Vapor Pressure of Coal Chemicals
Authors: Chao J. , Lin C. T. , Chung T. H.
Published: June 2010

The vapor pressure data on 324 coal compounds are collected and analyzed. The adopted data sets for each substance are weighted and combined to fit into a Cox vapor pressure equation, log10P=(1−D/T)×10(A+BT+CT2) by the least-squares method. The results of the literature review and the evaluated values of coefficients for the vapor pressure equations are presented in separate tables. For ease of presentation, the coal compounds are divided into seven groups, based upon their molecular structures. They are (1) benzene and its derivatives, (2) naphthalene and its derivatives, (3) saturated ring compounds, (4) unsaturated ring compounds, (5) heterocyclic sulfur compounds, (6) heterocyclic nitrogen compounds, and (7) heterocyclic oxygen compounds.
Thermochemical Data for Gaseous Monoxides
Authors: Pedley J. B. , Marshall E. M.
Published: June 2010

Values for standard enthalpies of formation and dissociation energies for gaseous diatomic monoxides have been selected by critical assessment of experimental data from the literature. Gibbs energy functions, (−(G○T −H○298)/T), and enthalpy functions, (H○T −H○298), have been calculated from literature values for molecular parameters. Computer methods of storage, processing and retrieval are described and the resulting data are given in tables 4 to 11.
Recommended Data on the Electron Impact Ionization of Light Atoms and Ions
Authors: Bell K. L. , Gilbody H. B. , Hughes J. G. , Kingston A. E. , Smith F. J.
Published: June 2010

Experimental and theoretical cross section data for electron impact ionization of light atoms and ions have been assessed. Based on this assessment and, in some cases, on the classical scaling laws, a recommended cross section has been produced for each species. This has been used to evaluate recommended Maxwellian rate coefficients over a wide range of temperatures. Convenient analytic expressions have been obtained for the recommended cross sections and rate coefficients. The data are presented in both graphical and tabular form and estimates of the reliability of the recommended data are given.
Refractive Index of ZnS, ZnSe, and ZnTe and Its Wavelength and Temperature Derivatives
Authors: Li H. H.
Published: June 2010

Refractive index data of ZnS, ZnSe, and ZnTe were searched, compiled, and analyzed. Recommended values of refractive index for the transparent spectral region were generated in the ranges 0.5–14 μm and 93–1000 K for ZnS, 0.55–18 μm and 93–618 K for ZnSe, and 0.55–30 μm at room temperature for ZnTe. Generation of these values was based on a dispersion equation that best fits selected data sets covering wide temperature and wavelength ranges where the available experimental data permit. Temperature and wavelength derivatives of refractive index were calculated from the first derivatives of the equation with respect to temperature and wavelength, respectively. The results are in concordance with the existing data.
Evaluation of Kinetic and Mechanistic Data for Modeling of Photochemical Smog
Authors: Atkinson Roger , Lloyd Alan C.
Published: June 2010

This review is a critical evaluation of the rate constants, mechanisms, and products of selected atmospheric reactions of hydrocarbons, nitrogen oxides, and sulfur oxides in air. The evaluation considers eight hydrocarbons (n-butane, 2,3-dimethylbutane, ethene, propene, 1-butene, trans-2-butene, toluene, and m-xylene) for which smog chamber irradiations have been carried out under carefully controlled conditions and which have been the subject of computer modeling studies by more than one research group. The reactions involved are treated in the following categories: inorganic reactions in organic-NOx-air irradiations; organic reactions of the formaldehyde-NOx-air system; organic reactions of the acetaldehyde-NOx-air system; organic reactions of the alkene-NOx-air systems; organic reactions of the alkane-NOx-air systems; organic reactions of selected carbonyl-NOx-air systems; organic reactions of the aromatic-NOx-air systems; combination reactions of peroxy radicals, and homogeneous gas phase SO2 reactions. This report considers literature through early 1983.
Experimental Stark Widths and Shifts for Spectral Lines of Neutral Atoms (A Critical Review of Selected Data for the Period 1976 to 1982)
Authors: Konjević N. , Dimitrijević M. S. , Wiese W. L.
Published: June 2010

A critical review of all experimental data on Stark widths and shifts of spectral lines of neutral elements published during the period 1976–1982 has been carried out. This work represents an extension and update of an earlier review which covered the period before 1976. Data tables containing the selected experimental Stark broadening parameters are presented together with estimated accuracies. Comparisons with comprehensive calculations based on the semiclassical theory are made whenever possible.
Evaluated Gas Phase Basicities and Proton Affinities of Molecules; Heats of Formation of Protonated Molecules
Authors: Lias Sharon G. , Liebman Joel F. , Levin Rhoda D.
Published: June 2010

The available data on gas phase basicities and proton affinities of molecules are compiled and evaluated. Tables giving the molecules ordered (1) according to proton affinity and (2) according to empirical formula, sorted alphabetically are provided. The heats of formation of the molecules and the corresponding protonated species are also listed.
Standard Chemical Thermodynamic Properties of Alkylbenzene Isomer Groups
Authors: Alberty Robert A.
Published: June 2010

The chemical thermodynamic properties of alkylbenzene isomer groups from C8H10 to C9H12 in the ideal gas phase have been calculated from 298.15 to 1000 K from tables of Stull, Westrum, and Sinke. In the absence of literature data on all isomers of higher isomer groups, the properties of isomers of C10H14 to C12H18 have been calculated using Benson group values. For isomer group properties, increments per carbon atom have been calculated to show the extent to which thermodynamic properties of higher isomer groups may be obtained by linear extrapolation. Equilibrium mole fractions within isomer groups have been calculated for the ideal gas state from 298.15 to 1000 K. Values of C○P, S○, ΔfH○, and ΔfG○ are given for all species from C6H6 to C12H18 in joules for a standard state pressure of 1 bar.
Assessment of Critical Parameter Values for H2O and D2O
Authors: Sengers J. M. H. Levelt , Straub J. , Watanabe K. , Hill P. G.
Published: June 2010

Recommendations for the most likely values of the critical parameters of light and heavy water as accepted by the International Association for the Properties of Steam are presented, together with an assessment of their reliability. The results are, for H2O: Tc=(647.14+δ1)K, δ1=0.00±0.10; Pc=(22.064+0.27δ1±0.005) MPa; ρc=(322±3) kg/m3; and for D2O: Tc=(643.89+δ2) K, δ2=0.00±0.20; Pc=(21.671+0.27 δ2±0.010) MPa; ρc=(356±5) kg/m3. Supporting material for these choices of values and the assessment of their reliability is provided. Temperature values are on the International Practical Temperature Scale of 1968 (IPTS 1968) unless otherwise indicated.
Standard Reference Data for the Thermal Conductivity of Liquids
Authors: Nieto de Castro C. A. , Li S. F. Y. , Nagashima A. , Trengove R. D. , Wakeham W. A.
Published: June 2010

The available experimental liquid-phase thermal conductivity data for water, toluene, and n-heptane have been examined with the intention of establishing standard reference values along the saturation line. The quality of available data is such that for toluene and water new standard reference values can be proposed with confidence limits better than ±1.0% for most of the normal liquid range. For n-heptane there are insufficient reliable experimental data for the system to be treated as a primary reference standard, so a lower quality correlation has been developed which yields a set of secondary reference data with confidence limits of ±1.5% for most of the normal liquid range.