Journal of Physical and Chemical Reference Data最新文献

{"title":"Positron Scattering from the Group IIB Metals Zinc and Cadmium: Recommended Cross Sections and Transport Simulations","authors":"P. Stokes, R. White, R. McEachran, F. Blanco, G. García, M. Brunger","doi":"10.1063/5.0046091","DOIUrl":"https://doi.org/10.1063/5.0046091","url":null,"abstract":"Results from the application of our optical potential and relativistic optical potential models to positron scattering from gas-phase zinc (Zn) and cadmium (Cd) are presented. In particular, integral cross sections (ICSs) for elastic scattering, positronium formation, summed discrete electronic-state excitation, and ionization scattering processes are reported for both species and over an extended incident positron energy range. From those ICSs, the total cross section is subsequently constructed by taking their sum. We note that there are currently no experimental data available for any of these scattering processes for either species, with earlier computational results being limited to the elastic channel and restricted to relatively narrow incident positron energy regimes. Nonetheless, we construct recommended positron cross section datasets for both zinc and cadmium over the incident positron energy range of 0–10 000 eV. The recommended positron cross section data are subsequently employed in a multi-term Boltzmann equation analysis to simulate the transport of positrons, under the influence of an applied (external) electric field, through the background Zn and Cd gases. Qualitatively similar behavior in the calculated transport coefficients was observed between both species. Finally, for the case of zinc, the present positron transport coefficients are compared against corresponding results from electron transport with some significant differences now being observed.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"50 1","pages":"023101"},"PeriodicalIF":4.3,"publicationDate":"2021-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0046091","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45336294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rate Constants for Abstraction of H from the Fluoromethanes by H, O, F, and OH","authors":"Donald R Burgess, J. A. Manion","doi":"10.1063/5.0028874","DOIUrl":"https://doi.org/10.1063/5.0028874","url":null,"abstract":"In this work, we compiled and critically evaluated rate constants from the literature for abstraction of H from the homologous series consisting of the fluoromethanes (CH3F, CH2F2, and CHF3) and methane (CH4) by the radicals H atom, O atom, OH, and F atom. These reactions have the form RH + X → R + HX. Rate expressions for these reactions are provided over a wide range of temperatures (300–1800 K). Expanded uncertainty factors f (2σ) are provided at both low and high temperatures. We attempted to provide rate constants that were self-consistent within the series—evaluating the system, not just individual reactions. For many of the reactions, the rate constants in the literature are available only over a limited temperature range (or there are no reliable measurements). In these cases, we predicted the rate constants in a self-consistent manner employing relative rates for other reactions in the homologous series using empirical structure–activity relationships, used empirical correlations between rate constants at room temperature and activation energies at high temperatures, and used relative rates derived from ab initio quantum chemical calculations to assist in rate constant predictions.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2021-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0028874","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48840928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New Equations of State for Binary Hydrogen Mixtures Containing Methane, Nitrogen, Carbon Monoxide, and Carbon Dioxide","authors":"R. Beckmüller, M. Thol, I. Bell, E. Lemmon, R. Span","doi":"10.1063/5.0040533","DOIUrl":"https://doi.org/10.1063/5.0040533","url":null,"abstract":"New equations of state for the binary mixtures H2 + CH4, H2 + N2, H2 + CO2, and H2 + CO are presented. The results are part of an ongoing research project aiming at an improvement of the GERG-2008 model for the description of hydrogen-rich multicomponent mixtures. The equations are formulated in terms of the reduced Helmholtz energy and allow for the calculation of all thermodynamic properties over the entire fluid surface including the gas phase, liquid phase, supercritical region, and equilibrium states. The mathematical structure of the new mixture models corresponds to the form chosen for the reference model GERG-2008 of Kunz and Wagner [J. Chem. Eng. Data 57, 3032 (2012)]. In this way, the equations can be implemented into the existing framework of the GERG-2008 model. The ranges of validity of the new equations correspond to the normal and extended ranges of validity of the GERG-2008 model.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0040533","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45365107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recommended Cross Sections for Electron–Indium Scattering","authors":"K. Hamilton, O. Zatsarinny, K. Bartschat, M. Rabasovic, D. Šević, B. Marinković, S. Dujko, J. Atić, D. Fursa, I. Bray, R. McEachran, F. Blanco, G. García, P. Stokes, R. White, D. B. Jones, L. Campbell, M. Brunger","doi":"10.1063/5.0035218","DOIUrl":"https://doi.org/10.1063/5.0035218","url":null,"abstract":"We report, over an extended energy range, recommended angle-integrated cross sections for elastic scattering, discrete inelastic scattering processes, and the total ionization cross section for electron scattering from atomic indium. In addition, from those angle-integrated cross sections, a grand total cross section is subsequently derived. To construct those recommended cross-section databases, results from original B-spline R-matrix, relativistic convergent close-coupling, and relativistic optical-potential computations are also presented here. Electron transport coefficients are subsequently calculated, using our recommended database, for reduced electric fields ranging from 0.01 Td to 10 000 Td using a multiterm solution of Boltzmann’s equation. To facilitate those simulations, a recommended elastic momentum transfer cross-section set is also constructed and presented here.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"50 1","pages":"013101"},"PeriodicalIF":4.3,"publicationDate":"2021-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0035218","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47793575","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fifty Years of the Journal of Physical and Chemical Reference Data","authors":"D. Lide","doi":"10.1063/5.0038318","DOIUrl":"https://doi.org/10.1063/5.0038318","url":null,"abstract":"","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"50 1","pages":"010402"},"PeriodicalIF":4.3,"publicationDate":"2021-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0038318","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49476698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fifty Years of Reference Data","authors":"A. Harvey, Donald R. Burgess","doi":"10.1063/5.0040316","DOIUrl":"https://doi.org/10.1063/5.0040316","url":null,"abstract":"","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"50 1","pages":"010401"},"PeriodicalIF":4.3,"publicationDate":"2021-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0040316","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41487857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. H217O and H218O with an Update to H216O","authors":"T. Furtenbacher, Roland Tóbiás, J. Tennyson, O. Polyansky, A. Kyuberis, R. Ovsyannikov, N. Zobov, A. Császár","doi":"10.1063/5.0030680","DOIUrl":"https://doi.org/10.1063/5.0030680","url":null,"abstract":"The W2020 database of validated experimental transitions and accurate empirical energy levels of water isotopologues, introduced in the work of Furtenbacher et al. [J. Phys. Chem. Ref. Data 49, 033101 (2020)], is updated for H216O and newly populated with data for H217O and H218O. The H217O/H218O spectroscopic data utilized in this study are collected from 65/87 sources, with the sources arranged into 76/99 segments, and the data in these segments yield 27 045/66 166 (mostly measured) rovibrational transitions and 5278/6865 empirical energy levels with appropriate uncertainties. Treatment and validation of the collated transitions of H216O, H217O, and H218O utilized the latest, XML-based version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol and code, called xMARVEL. The empirical rovibrational energy levels of H217O and H218O form a complete set through 3204 cm−1 and 4031 cm−1, respectively. Vibrational band origins are reported for 37 and 52 states of H217O and H218O, respectively. The spectroscopic data of this study extend and improve the data collated by an International Union of Pure and Applied Chemistry Task Group in 2010 [J. Tennyson et al., J. Quant. Spectrosc. Radiat. Transfer 110, 2160 (2010)] as well as those reported in the HITRAN2016 information system. Following a minor but significant update to the W2020-H216O dataset, the joint analysis of the rovibrational levels for the series H216O, H217O, and H218O facilitated development of a consistent set of labels among these three water isotopologues and the provision of accurate predictions of yet to be observed energy levels for the minor isotopologues using the combination of xMARVEL results and accurate variational nuclear-motion calculations. To this end, 9925/8409 pseudo-experimental levels have been derived for H217O/H218O, significantly improving the coverage of accurate lines for these two minor water isotopologues up to the visible region. The W2020 database now contains almost all of the transitions, apart from those of HD16O, required for a successful spectroscopic modeling of atmospheric water vapor.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"49 1","pages":"043103"},"PeriodicalIF":4.3,"publicationDate":"2020-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0030680","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44831368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermophysical Properties of 1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [C6mim][(CF3SO2)2N]—New Data, Reference Data, and Reference Correlations","authors":"X. Paredes, C. S. Queirós, F. Santos, A. F. Santos, M. S. C. Santos, M. Lourenço, C. A. Nieto de Castro","doi":"10.1063/5.0023160","DOIUrl":"https://doi.org/10.1063/5.0023160","url":null,"abstract":"","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"49 1","pages":"043101"},"PeriodicalIF":4.3,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0023160","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47502139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recommended Values for the Viscosity in the Limit of Zero Density and its Initial Density Dependence for Twelve Gases and Vapors: Revisited from Experiment between 297 K and 691 K","authors":"E. Vogel","doi":"10.1063/5.0023688","DOIUrl":"https://doi.org/10.1063/5.0023688","url":null,"abstract":"","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"49 1","pages":"043102"},"PeriodicalIF":4.3,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0023688","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47210938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Ionization Constant of Water at Elevated Temperatures and Pressures: New Data from Direct Conductivity Measurements and Revised Formulations from T = 273 K to 674 K and p = 0.1 MPa to 31 MPa","authors":"H. Arcis, J. P. Ferguson, J. Cox, P. Tremaine","doi":"10.1063/1.5127662","DOIUrl":"https://doi.org/10.1063/1.5127662","url":null,"abstract":"Experimental values for the ionization constant of water, pKw,m, from T = 373 K to T = 674 K and from p = 5.75 MPa to p = 31.15 MPa, have been derived from direct measurements of the electrical conductivity of very pure water at the University of Guelph, the University of Delaware, and the Oak Ridge National Laboratory using high-precision high-temperature flow-through AC electrical conductance instruments based on the design by Wood and co-workers [J. Phys. Chem. 99, 11612 (1995)]. The results compare well with published high-temperature potentiometric and calorimetric studies up to 573 K and are consistent with the 1981 and 2006 IAPWS (International Association for the Properties of Water and Steam) pKw,m formulations to within better than 0.1 pK units up to 598 K and to better than 0.2 pK units at 623 K. Above 623 K, the 2006 and 1981 IAPWS formulations showed systematic deviations from the new results, which reached two and five orders of magnitude near the critical point, respectively. Based on these conductivity studies and critically evaluated literature data, revised parameters for the Marshall–Franck and Bandura–Lvov equations of state are reported, which reproduce the experimental data with standard uncertainties u(pK) = 0.018 and u(pK) = 0.016, respectively, over the experimental temperature range at water densities from 1.00 g cm−3 to 0.20 g cm−3, which corresponds to T = 373 K–674 K from psat to p = 31 MPa, and over the range T = 273 K–373 K at p = 100 kPa. These new experimental conductivity results are the most accurate values to be reported under near-critical conditions for densities between 0.50 g cm−3 and 0.20 g cm−3.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"49 1","pages":"033103"},"PeriodicalIF":4.3,"publicationDate":"2020-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5127662","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47431315","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}