Journal of Physical and Chemical Reference Data最新文献

Revised Parameters for the IAPWS Formulation for the Ionization Constant of Water Over a Wide Range of Temperatures and Densities, Including Near-Critical Conditions 经修订的 IAPWS 公式参数，用于计算包括近临界状态在内的各种温度和密度范围内的水电离常数

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2024-05-23 DOI: 10.1063/5.0198792

H. Arcis, Martin Bachet, Shirley Dickinson, Iain Duncanson, Richard W. Eaker, Jennifer Jarvis, Ken Johnson, Christopher A. Lee, Fred Lord, Chuck Marks, P. Tremaine

{"title":"Revised Parameters for the IAPWS Formulation for the Ionization Constant of Water Over a Wide Range of Temperatures and Densities, Including Near-Critical Conditions","authors":"H. Arcis, Martin Bachet, Shirley Dickinson, Iain Duncanson, Richard W. Eaker, Jennifer Jarvis, Ken Johnson, Christopher A. Lee, Fred Lord, Chuck Marks, P. Tremaine","doi":"10.1063/5.0198792","DOIUrl":"https://doi.org/10.1063/5.0198792","url":null,"abstract":"The literature database for the ionization constant of water, pKw, has been critically reevaluated to include new accurate flow conductivity data recently reported at near-critical and supercritical conditions. Recently published equations to express the limiting conductivity of fully ionized water were used to correct the conductivity data and yield more accurate pKw values at water densities below 0.6 g cm−3. The ability of the functional forms adopted by the 1980 and 2006 International Association for the Properties of Water and Steam releases to fit the near-critical and supercritical data was tested. Revised parameters for the 2006 “simple” function were derived to improve the accuracy of the model under these conditions. The data fitting procedure made use of estimated standard uncertainties as well as a weighting parameter for each dataset to minimize potential bias due to the very large amount of flow conductivity data now available. Calculations based on the revised formulation were found to be consistent with independent high-temperature data measured using calorimetry and density methods. The revised equation is accurate to within the estimated standard uncertainty limits over the range 0–1000 °C, p = 0–1000 MPa.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141104832","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

The far infrared absorption spectrum of D216O, D217O, and D218O: Experimental line positions, empirical energy levels and recommended line lists D216O、D217O 和 D218O 的远红外吸收光谱：实验线位置、经验能级和推荐线表

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2024-04-05 DOI: 10.1063/5.0202355

S. N. Mikhailenko, E. Karlovets, A. Koroleva, A. Campargue

{"title":"The far infrared absorption spectrum of D216O, D217O, and D218O: Experimental line positions, empirical energy levels and recommended line lists","authors":"S. N. Mikhailenko, E. Karlovets, A. Koroleva, A. Campargue","doi":"10.1063/5.0202355","DOIUrl":"https://doi.org/10.1063/5.0202355","url":null,"abstract":"The far infrared absorption spectra of D216O, D217O, and D218O are analyzed with improved accuracy and sensitivity in the 50–720 cm−1 range corresponding to the rotational band. Four room-temperature absorption spectra of highly deuterated water vapor were recorded at the SOLEIL synchrotron by high-resolution Fourier transform spectroscopy. Line centers are reported with a typical accuracy of 5 × 10−5 cm−1 for well isolated lines. The combined line list of about 9700 water lines was assigned to about 10 400 transitions of the nine stable water isotopologues (H2XO, HDXO, D2XO, with X = 16, 17, and 18). A total of 2885 transitions of eight bands involving the first five vibrational states were assigned to D216O. Among them, 2057 are newly reported. The obtained set of transition frequencies was merged with literature data to generate a new set of empirical energy levels for the first five vibrational states of D216O. A total of 1089 transitions of the (000)–(000) and (010)–(010) bands were measured for D217O. They were merged with literature sources to derive 724 empirical term values of seven vibrational states, up to 8088 cm−1. 348 D217O levels are newly determined. A set of 1150 transitions belonging to the (000)–(000) and (010)–(010) bands was measured for D218O. 3451 empirical energies of rotation–vibration levels up to 9222 cm−1 were retrieved using our observations and literature sources. The extension and accuracy of the derived empirical energy levels allow us to recommend new line lists with empirically corrected line positions for D216O, D217O, and D218O.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140738742","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

Theoretical study on Mα transition parameters of He-like to C-like cobalt ions 类 He 到类 C 钴离子 Mα 转变参数的理论研究

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2024-04-04 DOI: 10.1063/5.0197566

Su Wang, B. Deng, Jiarui Qiao, Rui Yang, Guosheng Zhang

引用次数: 0

An Assessment of Reproduction of ΔrHo, ΔrCpo, ΔrVo for Water Ionization with Existing Formulations for the Ionization Constant of Water 利用现有的水电离常数公式评估水电离 ΔrHo、ΔrCpo、ΔrVo 的再现性

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2024-01-12 DOI: 10.1063/5.0180321

A. Plyasunov, Ilya A. Bugaev

{"title":"An Assessment of Reproduction of ΔrHo, ΔrCpo, ΔrVo for Water Ionization with Existing Formulations for the Ionization Constant of Water","authors":"A. Plyasunov, Ilya A. Bugaev","doi":"10.1063/5.0180321","DOIUrl":"https://doi.org/10.1063/5.0180321","url":null,"abstract":"Two correlations for the ionization constant of water, log10 Kw, over extended temperature and pressure/density ranges have been proposed in the literature: the Marshall–Franck and Bandura–Lvov formulations. The question remains how well these correlations reproduce the experimental values of ΔrHo, ΔrCpo, and ΔrVo, i.e., the standard changes of the enthalpy, heat capacity, and volume of reaction of water ionization. The answer to this question is the main goal of this communication. First, the analytical expressions for calculating ΔrHo, ΔrCpo, and ΔrVo were derived for the Marshall–Franck and Bandura–Lvov models. Then the calculated values of ΔrHo, ΔrCpo, and ΔrVo were compared with the experimental results from the literature. Although the performance of both correlating models can be termed satisfactory, they do not reproduce existing ΔrHo, ΔrCpo, and ΔrVo data within their expected uncertainties, contrary to the situation with log10 Kw. On the other hand, it appears that the potential for the quantitative reproduction of ΔrHo, ΔrCpo, and ΔrVo exists. It is suggested that the ΔrHo, ΔrCpo, and ΔrVo data should be included in the dataset for the global fit of data when developing formulations for log10 Kw.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139532936","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

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":null,"pages":null},"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":null,"pages":null},"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":null,"pages":null},"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