Journal of Physical and Chemical Reference Data最新文献

Critical Evaluation of the Thermodynamic Properties of Na2Cr2O7, K2Cr2O7, Na2Mo2O7, K2Mo2O7, Na2W2O7, and K2W2O7 对 Na2Cr2O7、K2Cr2O7、Na2Mo2O7、K2Mo2O7、Na2W2O7 和 K2W2O7 热力学性质的严格评估

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-12-01 DOI: 10.1063/5.0154613

Sara Benalia, Patrice Chartrand, C. Robelin

引用次数: 0

Critical Evaluation and Calorimetric Study of the Thermodynamic Properties of Na2CrO4, K2CrO4, Na2MoO4, K2MoO4, Na2WO4, and K2WO4 对 Na2CrO4、K2CrO4、Na2MoO4、K2MoO4、Na2WO4 和 K2WO4 热力学性质的严格评估和量热研究

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-12-01 DOI: 10.1063/5.0154609

Sara Benalia, F. Tesfaye, Daniel Lindberg, David Sibarani, Leena Hupa, Patrice Chartrand, C. Robelin

引用次数: 0

Evaluation of Physicochemical Property Data in the ECHA Database ECHA数据库中理化性质数据的评价

2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-10-13 DOI: 10.1063/5.0153030

Juliane Glüge, Martin Scheringer

{"title":"Evaluation of Physicochemical Property Data in the ECHA Database","authors":"Juliane Glüge, Martin Scheringer","doi":"10.1063/5.0153030","DOIUrl":"https://doi.org/10.1063/5.0153030","url":null,"abstract":"The database of the European Chemicals Agency (ECHA) is one of the most important databases that contains physicochemical properties, also because these data are used for the regulation of chemicals in the European Economic Area. The present study investigates the availability and quality of the data in the ECHA database for the logarithmic octanol–water partition coefficient (log10 KOW), solubility in water (SW), vapor pressure (pV), air–water partition coefficient, boiling point (Tb), second-order rate constant for the degradation with OH radicals, and the soil adsorption coefficient. For the evaluation of the data, calculations were run with COSMOtherm for the majority of the mono-constituent, neutral organic substances that are fully registered under the EU Regulation on the Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH). The COSMOtherm data were evaluated against data from the PHYSPROP database, a manually curated database of experimental property data, to ensure that the COSMOtherm data were free of systematic errors. The comparison between COSMOtherm and the experimental data in the ECHA database showed that the data agree (within some variability) for many of the endpoints. However, there are also certain ranges with substantial discrepancies. These include log10 KOW &gt; 8, SW &lt; 10−3 mg/l, pV &lt; 10−6 Pa, and Tb &gt; 400 °C. The deviations between the non-experimental data and the COSMOtherm values are for all endpoints on average higher than the deviations between the experimental data and the COSMOtherm values. With this study, we provide COSMOtherm data for more than 4400 substances that can be used in the future for the hazard and risk assessment of these chemicals.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"23 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135858158","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}

引用次数: 0

Experimental and Semiclassical Stark Widths and Shifts for Spectral Lines of Neutral and Ionized Atoms (A Critical Review of Experimental and Semiclassical Data for the Period 2008 Through 2020) 中性原子和电离原子谱线的实验和半经典Stark宽度和位移(2008 - 2020年实验和半经典数据的重要回顾)

2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-09-01 DOI: 10.1063/5.0147933

S. Djurović, B. Blagojević, N. Konjević

{"title":"Experimental and Semiclassical Stark Widths and Shifts for Spectral Lines of Neutral and Ionized Atoms (A Critical Review of Experimental and Semiclassical Data for the Period 2008 Through 2020)","authors":"S. Djurović, B. Blagojević, N. Konjević","doi":"10.1063/5.0147933","DOIUrl":"https://doi.org/10.1063/5.0147933","url":null,"abstract":"This Review Article compares new experimental and corresponding semiclassical Stark broadened data for non-hydrogenic spectral lines of neutral atoms and positive ions. This Review covers the period 2008 until the end of 2020 and presents the continuation of previous critical reviews from 1976 (two), 1984 (two), 1990, 2002, and one from 2009. This Review reports the Stark broadening parameters of 1665 spectral lines belonging to 35 elements with 61 different atomic and ion species. The data are taken from 60 papers. Experimental data are arranged by elements and spectra, and these are reported in tables in alphabetical and numerical order, respectively. Each experimental Stark broadening parameter is followed with estimated accuracy. The experimental Stark broadening and shift data presented in the tables are compared with the corresponding semiclassical results available in the literature. In addition, for comparison experiments versus semiclassical theoretical Stark broadening parameters, a numerically improved theoretical approach developed based on Griem and co-workers’ theory is used to evaluate Stark widths and shifts of all studied lines whenever required atomic energy levels data and transition probabilities are available. At the end of the text report, for each analyzed neutral or ion species, the information about the location of the same species data in preceding reviews is given.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"62 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135428909","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}

引用次数: 1

Ab Initio Calculation of Fluid Properties for Precision Metrology 精密计量中流体特性的从头计算

2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-09-01 DOI: 10.1063/5.0156293

Giovanni Garberoglio, Christof Gaiser, Roberto M. Gavioso, Allan H. Harvey, Robert Hellmann, Bogumił Jeziorski, Karsten Meier, Michael R. Moldover, Laurent Pitre, Krzysztof Szalewicz, Robin Underwood

{"title":"<i>Ab Initio</i> Calculation of Fluid Properties for Precision Metrology","authors":"Giovanni Garberoglio, Christof Gaiser, Roberto M. Gavioso, Allan H. Harvey, Robert Hellmann, Bogumił Jeziorski, Karsten Meier, Michael R. Moldover, Laurent Pitre, Krzysztof Szalewicz, Robin Underwood","doi":"10.1063/5.0156293","DOIUrl":"https://doi.org/10.1063/5.0156293","url":null,"abstract":"Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical quantities – in particular, virial and transport coefficients – can be computed from first principles without uncontrolled approximations and with rigorously propagated uncertainties. In the case of helium, computational results have accuracies that exceed the best experimental data by at least one order of magnitude and are suitable to be used in primary metrology. The availability of ab initio virial and transport coefficients contributed to the recent SI definition of temperature by facilitating measurements of the Boltzmann constant with unprecedented accuracy. Presently, they enable the development of primary standards of thermodynamic temperature in the range 2.5–552 K and pressure up to 7 MPa using acoustic gas thermometry, dielectric constant gas thermometry, and refractive index gas thermometry. These approaches will be reviewed, highlighting the effect of first-principles data on their accuracy. The recent advances in electronic structure calculations that enabled highly accurate solutions for the many-body interaction potentials and polarizabilities of atoms – particularly helium – will be described, together with the subsequent computational methods, most often based on quantum statistical mechanics and its path-integral formulation, that provide thermophysical properties and their uncertainties. Similar approaches for molecular systems, and their applications, are briefly discussed. Current limitations and expected future lines of research are assessed.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135298347","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}

引用次数: 4

IUPAC-NIST Solubility Data Series. 105. Solubility of Solid Alkanoic Acids, Alkenoic Acids, Alkanedioic Acids, and Alkenedioic Acids Dissolved in Neat Organic Solvents, Organic Solvent Mixtures, and Aqueous–Organic Solvent Mixtures. III. Alkanedioic Acids and Alkenedioic Acids IUPAC-NIST溶解度数据系列。105.溶解在干净有机溶剂、有机溶剂混合物和水-有机溶剂混合物中的固体烷酸、烯二酸、烷二酸和烯二酸的溶解度。III、烷二酸和烯二酸

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-09-01 DOI: 10.1063/5.0158382

W. E. Acree, W. Waghorne

引用次数: 0

Cylindrical Acoustic Gas Thermometry 圆柱形声学气体温度计

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-07-06 DOI: 10.1063/5.0139385

L. Xing, Xiao-Juan Feng, Ming-Hao Si, Jin-Tao Zhang, Hong Lin, K. Gillis, M. Moldover

{"title":"Cylindrical Acoustic Gas Thermometry","authors":"L. Xing, Xiao-Juan Feng, Ming-Hao Si, Jin-Tao Zhang, Hong Lin, K. Gillis, M. Moldover","doi":"10.1063/5.0139385","DOIUrl":"https://doi.org/10.1063/5.0139385","url":null,"abstract":"We review recent determinations of the Boltzmann constant kB and the differences T − T90 that used cylindrical acoustic gas thermometry (c-AGT). These determinations measured the acoustic resonance frequencies of argon gas enclosed by metal-walled, cylindrical cavities. (Here, T is the thermodynamic temperature and T90 is the temperature measured on the International Temperature Scale of 1990, ITS-90.) In the range 234–303 K, the standard uncertainty of c-AGT ranges from 1.9 × 10−6T to 2.6 × 10−6T. This uncertainty is much smaller than the errors in ITS-90; therefore, c-AGT can help improve ITS-90. Moreover, we are extending c-AGT up to 1358 K. With increasing temperatures, c-AGT becomes advantageous relative to AGT based on quasi-spherical cavities because long cylindrical cavities (1) naturally fit into cylindrical heat pipes or multi-shelled thermostats; (2) provide the immersion required by transfer temperature standards, such as long-stemmed platinum resistance thermometers; and (3) have more useful, low-frequency acoustic resonances. In preparation for high-temperature c-AGT, we identified suitable materials for fabricating cylindrical cavities and we developed techniques for measuring acoustic resonance frequencies using sources and detectors outside the high-temperature thermostat. We also considered alternative test gases and optimal dimensions of cavities.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45785338","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}

引用次数: 1

Thermodynamic Properties of Chlorine Dioxides and Chlorite Ions 二氧化氯和亚氯酸盐离子的热力学性质

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-07-05 DOI: 10.1063/5.0157581

G. Schmitz

引用次数: 0

Cross Sections for Electron Collisions with N2, N2*, and N2+ 电子与N2, N2*和N2+碰撞的截面

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-06-01 DOI: 10.1063/5.0150618

Mi-Young Song, Hyuck Cho, G. Karwasz, V. Kokoouline, J. Tennyson

引用次数: 0

Line Position and Line Intensity Modelings of H218O up to the First Triad and J = 20 H218O至第一三元组和J = 20的线位置和线强度模型

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-06-01 DOI: 10.1063/5.0152187

L. Coudert, S. Mikhailenko, A. Campargue, G. Mellau

{"title":"Line Position and Line Intensity Modelings of\u0000 H218O up to the First Triad\u0000 and J = 20","authors":"L. Coudert, S. Mikhailenko, A. Campargue, G. Mellau","doi":"10.1063/5.0152187","DOIUrl":"https://doi.org/10.1063/5.0152187","url":null,"abstract":"Line position and line intensity analyses are carried out for the H218O isotopic species of the water molecule. Both datasets involve the five lowest lying vibrational states. For the line position analysis, the dataset includes infrared and far infrared transitions recorded in this work using high-temperature Fourier transform emission spectroscopy. Also included are already published infrared, far infrared, microwave, terahertz, Doppler-free combination differences, and kHz accuracy lines. The fitting is carried out with the bending–rotation approach and allows us to reproduce 12 858 line positions involving levels with J ≤ 20 and Ka ≤ 18, with a unitless standard deviation of 1.9, varying 207 spectroscopic parameters. For the line intensity analysis, far infrared line intensities measured in this work using Fourier transform spectroscopy in addition to previously measured line intensities are fitted. 5612 line intensities are accounted for with a unitless standard deviation of 1.5. The results from both analyses are used to build a line list for atmospherical purposes, spanning the 2–5000 cm−1 spectral range and containing 7593 lines. This line list and calculated energies and line intensities are compared to those already published.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"1 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58569704","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}

引用次数: 1