T. Furtenbacher, Roland Tóbiás, J. Tennyson, O. Polyansky, A. Kyuberis, R. Ovsyannikov, N. Zobov, A. Császár
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.
{"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":null,"pages":null},"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}
X. Paredes, C. S. Queirós, F. Santos, A. F. Santos, M. S. C. Santos, M. Lourenço, C. A. Nieto de Castro
{"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":null,"pages":null},"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":null,"pages":null},"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}
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.
从T = 373 K到T = 674 K，从p = 5.75 MPa到p = 31.15 MPa，水的电离常数pKw,m的实验值是从圭尔夫大学、特拉华大学和橡树岭国家实验室使用高精度高温流过交流电导仪器对纯净水的电导率的直接测量中得出的，这些仪器是基于Wood和同事设计的[J]。理论物理。化学，1999,11612(1995)]。结果与已发表的高温电位法和量热法研究结果比较良好，并且与1981年和2006年IAPWS(国际水和蒸汽性质协会)的pKw,m配方在598 K时优于0.1 pK单位，在623 K时优于0.2 pK单位一致。在623 K以上，2006年和1981年的IAPWS公式与新结果存在系统偏差，在临界点附近分别达到2个数量级和5个数量级。基于这些电导率和批判性评估文学研究数据,修订Marshall-Franck和Bandura-Lvov方程参数的状态报告,繁殖实验数据与标准的不确定性u (pK) = 0.018和u (pK) = 0.016,分别在实验温度范围内的水密度为1.00 g厘米−3到0.20 g厘米−3,对应于T = 373 K - 674 K从psat p = 31 MPa,范围在T = 273 K - 373 K p = 100 kPa。这些新的实验电导率结果是在密度在0.50 g cm - 3和0.20 g cm - 3之间的近临界条件下报告的最准确的值。
{"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":null,"pages":null},"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}
The effective attenuation length (EAL) is a useful parameter in quantitative applications of x-ray photoelectron spectroscopy (XPS). This parameter is used in place of the inelastic mean free path (IMFP) in expressions for different XPS applications to correct those expressions for elastic scattering of the photoelectrons. We consider expressions used to determine (i) the thickness of an overlayer film on a planar substrate, (ii) the surface composition, (iii) the depth of a thin marker or delta layer, and (iv) the shell thickness of a core–shell nanoparticle. An EAL can be used for each of these applications. In general, the EAL depends on the particular defining equation as well as on the XPS configuration. Many attempts were made in the 1970s and 1980s to measure EALs for the determination of overlayer-film thicknesses, but there were often wide scatters in the reported results due to the difficulty in preparing uniform films with known thicknesses. We have therefore been motivated to calculate EALs for each application. The SRD 82 database from the National Institute of Standards and Technology (NIST) provides EALs for the measurement of overlayer-film thicknesses and of marker-layer depths. These EALs can be determined for photoelectron energies between 50 eV and 2 keV and for user-specified XPS configurations. We review EAL predictive equations for the determination of overlayer-film thicknesses on a planar substrate for XPS with unpolarized x rays and with linearly polarized x rays as well as an EAL predictive equation for quantitative analysis by XPS. These equations are simple analytical expressions that are valid for well-defined ranges of experimental conditions and for useful ranges of electron energies. We also point out that EALs for the determination of overlayer-film thicknesses can be derived from the simulated photoelectron intensities obtained from the NIST Database for the Simulation of Electron Spectra for Surface Analysis (SRD 100). Where possible, we make comparisons of the calculated EALs with illustrative experimental results. A key parameter in the EAL predictive equations is the so-called albedo, a useful measure of the strength of elastic-scattering effects in a material. The albedo is a simple function of the IMFP and the transport mean free path (TRMFP). We provide a tabulation of albedo and TRMFP values in the supplementary material for 41 elemental solids and 42 inorganic compounds for photoelectron energies between 50 eV and 30 keV. For other materials, albedo values can be determined from IMFP and TRMFP data available in the NIST SRD 82 and SRD 100 databases.
{"title":"Effective Attenuation Lengths for Different Quantitative Applications of X-ray Photoelectron Spectroscopy","authors":"A. Jablonski, C. Powell","doi":"10.1063/5.0008576","DOIUrl":"https://doi.org/10.1063/5.0008576","url":null,"abstract":"The effective attenuation length (EAL) is a useful parameter in quantitative applications of x-ray photoelectron spectroscopy (XPS). This parameter is used in place of the inelastic mean free path (IMFP) in expressions for different XPS applications to correct those expressions for elastic scattering of the photoelectrons. We consider expressions used to determine (i) the thickness of an overlayer film on a planar substrate, (ii) the surface composition, (iii) the depth of a thin marker or delta layer, and (iv) the shell thickness of a core–shell nanoparticle. An EAL can be used for each of these applications. In general, the EAL depends on the particular defining equation as well as on the XPS configuration. Many attempts were made in the 1970s and 1980s to measure EALs for the determination of overlayer-film thicknesses, but there were often wide scatters in the reported results due to the difficulty in preparing uniform films with known thicknesses. We have therefore been motivated to calculate EALs for each application. The SRD 82 database from the National Institute of Standards and Technology (NIST) provides EALs for the measurement of overlayer-film thicknesses and of marker-layer depths. These EALs can be determined for photoelectron energies between 50 eV and 2 keV and for user-specified XPS configurations. We review EAL predictive equations for the determination of overlayer-film thicknesses on a planar substrate for XPS with unpolarized x rays and with linearly polarized x rays as well as an EAL predictive equation for quantitative analysis by XPS. These equations are simple analytical expressions that are valid for well-defined ranges of experimental conditions and for useful ranges of electron energies. We also point out that EALs for the determination of overlayer-film thicknesses can be derived from the simulated photoelectron intensities obtained from the NIST Database for the Simulation of Electron Spectra for Surface Analysis (SRD 100). Where possible, we make comparisons of the calculated EALs with illustrative experimental results. A key parameter in the EAL predictive equations is the so-called albedo, a useful measure of the strength of elastic-scattering effects in a material. The albedo is a simple function of the IMFP and the transport mean free path (TRMFP). We provide a tabulation of albedo and TRMFP values in the supplementary material for 41 elemental solids and 42 inorganic compounds for photoelectron energies between 50 eV and 30 keV. For other materials, albedo values can be determined from IMFP and TRMFP data available in the NIST SRD 82 and SRD 100 databases.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2020-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0008576","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44234201","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}
T. Furtenbacher, Roland Tóbiás, J. Tennyson, O. Polyansky, A. Császár
A detailed understanding of the complex rotation–vibration spectrum of the water molecule is vital for many areas of scientific and human activity, and thus, it is well studied in a number of spectral regions. To enhance our perception of the spectrum of the parent water isotopologue, H216O, a dataset of 270 745 non-redundant measured transitions is assembled, analyzed, and validated, yielding 19 204 rovibrational energy levels with statistically reliable uncertainties. The present study extends considerably an analysis of the rovibrational spectrum of H216O, published in 2013, by employing an improved methodology, considering about one-third more new observations (often with greatly decreased uncertainties), and using a highly accurate first-principles energy list for validation purposes. The database of experimental rovibrational transitions and empirical energy levels of H216O created during this study is called W2020. Some of the new transitions in W2020 allow the improved treatment of many parts of the dataset, especially considering the uncertainties of the experimental line positions and the empirical energy values. The W2020 dataset is examined to assess where measurements are still lacking even for this most thoroughly studied isotopologue of water, and to provide definitive energies for the lower and upper states of many yet-to-be-measured transitions. The W2020 dataset allows the evaluation of several previous compilations of spectroscopic data of water and the accuracy of previous effective Hamiltonian fits.
{"title":"W2020: A Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of H216O","authors":"T. Furtenbacher, Roland Tóbiás, J. Tennyson, O. Polyansky, A. Császár","doi":"10.1063/5.0008253","DOIUrl":"https://doi.org/10.1063/5.0008253","url":null,"abstract":"A detailed understanding of the complex rotation–vibration spectrum of the water molecule is vital for many areas of scientific and human activity, and thus, it is well studied in a number of spectral regions. To enhance our perception of the spectrum of the parent water isotopologue, H216O, a dataset of 270 745 non-redundant measured transitions is assembled, analyzed, and validated, yielding 19 204 rovibrational energy levels with statistically reliable uncertainties. The present study extends considerably an analysis of the rovibrational spectrum of H216O, published in 2013, by employing an improved methodology, considering about one-third more new observations (often with greatly decreased uncertainties), and using a highly accurate first-principles energy list for validation purposes. The database of experimental rovibrational transitions and empirical energy levels of H216O created during this study is called W2020. Some of the new transitions in W2020 allow the improved treatment of many parts of the dataset, especially considering the uncertainties of the experimental line positions and the empirical energy values. The W2020 dataset is examined to assess where measurements are still lacking even for this most thoroughly studied isotopologue of water, and to provide definitive energies for the lower and upper states of many yet-to-be-measured transitions. The W2020 dataset allows the evaluation of several previous compilations of spectroscopic data of water and the accuracy of previous effective Hamiltonian fits.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2020-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0008253","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49118783","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}
The objective of this work is to present a unified collection of structural and chemical information on a series of neutral chemical tri-elemental species up to a molecular formula C2H2O8, which may be used for validation purposes, for deep structured learning or indeed more simply for basic data of a single species. Such a collection vastly is tightly focused in terms of its component parts, contains novel results, and covers a number of chemical classes including stable molecules, radicals, carbenes, dipolar species, and excited states. Wherever possible, comparisons are made to the experimental and quantum chemical literature of gas-phase molecules, but the paucity of such means that there is only a very limited scope for validation. The primary data consist of structural information in the form of Cartesian coordinates, rotational constants together with vibrational frequencies, and anharmonicity coefficients, all obtained through density functional, B3LYP, calculations with the cc-pVTZ+d basis set. Standard statistical thermodynamic relations are then used to compute entropy, specific heat at constant pressure, and an enthalpy function over temperatures from 298.15 K to 2000 K. Supplementary material contains all the information necessary to carry out these calculations over different conditions as required as well as the raw species data. High-level quantum mechanical computations employing composite model chemistries, including CBS-QB3, CBS-APNO, G3, G4, W1BD, WMS, W2X, and W3X-L, are used to derive formation enthalpies via atomization and/or isodesmic calculations as appropriate.
{"title":"An Organized Collection of Theoretical Gas-Phase Geometric, Spectroscopic, and Thermochemical Data of Oxygenated Hydrocarbons, CxHyOz (x, y = 1, 2; z = 1–8), of Relevance to Atmospheric, Astrochemical, and Combustion Sciences","authors":"J. Simmie, J. Würmel","doi":"10.1063/1.5132628","DOIUrl":"https://doi.org/10.1063/1.5132628","url":null,"abstract":"The objective of this work is to present a unified collection of structural and chemical information on a series of neutral chemical tri-elemental species up to a molecular formula C2H2O8, which may be used for validation purposes, for deep structured learning or indeed more simply for basic data of a single species. Such a collection vastly is tightly focused in terms of its component parts, contains novel results, and covers a number of chemical classes including stable molecules, radicals, carbenes, dipolar species, and excited states. Wherever possible, comparisons are made to the experimental and quantum chemical literature of gas-phase molecules, but the paucity of such means that there is only a very limited scope for validation. The primary data consist of structural information in the form of Cartesian coordinates, rotational constants together with vibrational frequencies, and anharmonicity coefficients, all obtained through density functional, B3LYP, calculations with the cc-pVTZ+d basis set. Standard statistical thermodynamic relations are then used to compute entropy, specific heat at constant pressure, and an enthalpy function over temperatures from 298.15 K to 2000 K. Supplementary material contains all the information necessary to carry out these calculations over different conditions as required as well as the raw species data. High-level quantum mechanical computations employing composite model chemistries, including CBS-QB3, CBS-APNO, G3, G4, W1BD, WMS, W2X, and W3X-L, are used to derive formation enthalpies via atomization and/or isodesmic calculations as appropriate.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2020-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5132628","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43302177","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}
J. Tkaczuk, I. Bell, E. Lemmon, N. Luchier, F. Millet
Based on the conceptual design reports for the Future Circular Collider cryogenic system, the need for more accurate thermodynamic property models of cryogenic mixtures of noble gases was identified. Both academic institutes and industries have identified the lack of a reliable equation of state for mixtures used at very low temperatures. Detailed cryogenic architecture modeling and design cannot be carried out without accurate fluid properties. Therefore, the helium–neon equation was the first goal of this work, and it was further extended to other fluids beneficial for scientific and industrial applications beyond the particle physics needs. The properties of the noble gas mixtures of helium–neon, neon–argon, and helium–argon are accurately modeled with the equations of state explicit in the Helmholtz energy.
{"title":"Equations of State for the Thermodynamic Properties of Binary Mixtures for Helium-4, Neon, and Argon","authors":"J. Tkaczuk, I. Bell, E. Lemmon, N. Luchier, F. Millet","doi":"10.1063/1.5142275","DOIUrl":"https://doi.org/10.1063/1.5142275","url":null,"abstract":"Based on the conceptual design reports for the Future Circular Collider cryogenic system, the need for more accurate thermodynamic property models of cryogenic mixtures of noble gases was identified. Both academic institutes and industries have identified the lack of a reliable equation of state for mixtures used at very low temperatures. Detailed cryogenic architecture modeling and design cannot be carried out without accurate fluid properties. Therefore, the helium–neon equation was the first goal of this work, and it was further extended to other fluids beneficial for scientific and industrial applications beyond the particle physics needs. The properties of the noble gas mixtures of helium–neon, neon–argon, and helium–argon are accurately modeled with the equations of state explicit in the Helmholtz energy.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2020-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5142275","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41337019","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}
Xiong Xiao, D. Rowland, Saif Z. S. Al Ghafri, E. May
{"title":"Publisher’s Note: “Wide-Ranging Reference Correlations for Dilute Gas Transport Properties Based on Ab Initio Calculations and Viscosity Ratio Measurements” [J. Phys. Chem. Ref. Data 49, 013101 (2020)]","authors":"Xiong Xiao, D. Rowland, Saif Z. S. Al Ghafri, E. May","doi":"10.1063/5.0004137","DOIUrl":"https://doi.org/10.1063/5.0004137","url":null,"abstract":"","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2020-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/5.0004137","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46718745","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}
R. McEachran, B. Marinković, G. García, R. White, P. Stokes, D. B. Jones, M. Brunger
We report results from the application of our optical potential and relativistic optical potential methods to electron–zinc scattering. The energy range of this study was 0.01–5000 eV, with origina...
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