H. Arcis, Martin Bachet, Shirley Dickinson, Iain Duncanson, Richard W. Eaker, Jennifer Jarvis, Ken Johnson, Christopher A. Lee, Fred Lord, Chuck Marks, P. Tremaine
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.
{"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}
S. N. Mikhailenko, E. Karlovets, A. Koroleva, A. Campargue
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.
{"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}
Su Wang, B. Deng, Jiarui Qiao, Rui Yang, Guosheng Zhang
The multi-configuration Dirac–Hartree–Fock method is employed to investigate the Mα transitions of He-like to C-like Co ions. This study encompasses various parameters, such as energy levels, wavelengths, transition rates, oscillator strengths, and line strengths. The Breit interaction, vacuum polarization, and self-energy corrections were included in the computation of energy levels. The computed results we obtained align well with both experimental and theoretical findings. The differences for most energy levels, transition wavelengths, and oscillator strengths are all below 0.6%, 0.8%, and 20%, respectively. The uncertainty estimation method of the transitions of line strength is evaluated using quantitative and qualitative evaluation methods. The resulting accurate and consistent MCDHF data are expected to be useful for theoretical research on cobalt ions.
本文采用多配置 Dirac-Hartree-Fock 方法研究了类 He Co 离子向类 C Co 离子的 Mα 转变。这项研究涵盖了各种参数，如能级、波长、跃迁速率、振荡器强度和线强度。能级计算中包含了布雷特相互作用、真空极化和自能修正。我们得到的计算结果与实验和理论结果都非常吻合。大多数能级、转变波长和振子强度的差异都分别低于 0.6%、0.8% 和 20%。采用定量和定性评价方法对线强度跃迁的不确定性估计方法进行了评估。所得到的精确一致的 MCDHF 数据有望用于钴离子的理论研究。
{"title":"Theoretical study on Mα transition parameters of He-like to C-like cobalt ions","authors":"Su Wang, B. Deng, Jiarui Qiao, Rui Yang, Guosheng Zhang","doi":"10.1063/5.0197566","DOIUrl":"https://doi.org/10.1063/5.0197566","url":null,"abstract":"The multi-configuration Dirac–Hartree–Fock method is employed to investigate the Mα transitions of He-like to C-like Co ions. This study encompasses various parameters, such as energy levels, wavelengths, transition rates, oscillator strengths, and line strengths. The Breit interaction, vacuum polarization, and self-energy corrections were included in the computation of energy levels. The computed results we obtained align well with both experimental and theoretical findings. The differences for most energy levels, transition wavelengths, and oscillator strengths are all below 0.6%, 0.8%, and 20%, respectively. The uncertainty estimation method of the transitions of line strength is evaluated using quantitative and qualitative evaluation methods. The resulting accurate and consistent MCDHF data are expected to be useful for theoretical research on cobalt ions.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140744124","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}
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.
{"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}
This study outlines an extensive investigation of crystallographic data and thermodynamic properties (including solid-solid transition and fusion) for sodium dichromate, potassium dichromate, sodium dimolybdate, potassium dimolybdate, sodium ditungstate, and potassium ditungstate. A thorough literature review was conducted to obtain a good understanding of the data available in the literature, and a critical and complete evaluation has been performed from room temperature to above the melting temperatures. This work is one of the key steps towards the development of a thermodynamic model for the Na+, K+//Cl−, SO42−, CO32−, CrO42−, Cr2O72−, MoO42−, Mo2O72−, WO42−, W2O72−, O2− system, relevant for high temperature corrosion in atmospheres containing O–H–S–C–Cl and alkali salts.
{"title":"Critical Evaluation of the Thermodynamic Properties of Na2Cr2O7, K2Cr2O7, Na2Mo2O7, K2Mo2O7, Na2W2O7, and K2W2O7","authors":"Sara Benalia, Patrice Chartrand, C. Robelin","doi":"10.1063/5.0154613","DOIUrl":"https://doi.org/10.1063/5.0154613","url":null,"abstract":"This study outlines an extensive investigation of crystallographic data and thermodynamic properties (including solid-solid transition and fusion) for sodium dichromate, potassium dichromate, sodium dimolybdate, potassium dimolybdate, sodium ditungstate, and potassium ditungstate. A thorough literature review was conducted to obtain a good understanding of the data available in the literature, and a critical and complete evaluation has been performed from room temperature to above the melting temperatures. This work is one of the key steps towards the development of a thermodynamic model for the Na+, K+//Cl−, SO42−, CO32−, CrO42−, Cr2O72−, MoO42−, Mo2O72−, WO42−, W2O72−, O2− system, relevant for high temperature corrosion in atmospheres containing O–H–S–C–Cl and alkali salts.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139025966","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}
Sara Benalia, F. Tesfaye, Daniel Lindberg, David Sibarani, Leena Hupa, Patrice Chartrand, C. Robelin
This paper evaluates crystallographic data and thermodynamic properties for sodium chromate, potassium chromate, sodium molybdate, potassium molybdate (K2MoO4), sodium tungstate, and potassium tungstate collected from the literature. A thorough literature review was carried out to obtain a good understanding of the available data, and a critical evaluation has been performed from room temperature to above the melting temperatures. Also, the solid–solid transition and melting properties of the six pure salts were measured by differential scanning calorimetry, and high-temperature x-ray powder diffraction measurements were performed to determine the crystal structures and space groups associated with the phases of K2MoO4. This work is the first step towards the development of a thermodynamic model for the Na+, K+//Cl−, SO42−, CO32−, CrO42−, Cr2O72−, MoO42−, Mo2O72−, WO42−, W2O72−, O2− system that is relevant for high temperature corrosion in atmospheres containing O–H–S–C–Cl and alkali salts.
{"title":"Critical Evaluation and Calorimetric Study of the Thermodynamic Properties of Na2CrO4, K2CrO4, Na2MoO4, K2MoO4, Na2WO4, and K2WO4","authors":"Sara Benalia, F. Tesfaye, Daniel Lindberg, David Sibarani, Leena Hupa, Patrice Chartrand, C. Robelin","doi":"10.1063/5.0154609","DOIUrl":"https://doi.org/10.1063/5.0154609","url":null,"abstract":"This paper evaluates crystallographic data and thermodynamic properties for sodium chromate, potassium chromate, sodium molybdate, potassium molybdate (K2MoO4), sodium tungstate, and potassium tungstate collected from the literature. A thorough literature review was carried out to obtain a good understanding of the available data, and a critical evaluation has been performed from room temperature to above the melting temperatures. Also, the solid–solid transition and melting properties of the six pure salts were measured by differential scanning calorimetry, and high-temperature x-ray powder diffraction measurements were performed to determine the crystal structures and space groups associated with the phases of K2MoO4. This work is the first step towards the development of a thermodynamic model for the Na+, K+//Cl−, SO42−, CO32−, CrO42−, Cr2O72−, MoO42−, Mo2O72−, WO42−, W2O72−, O2− system that is relevant for high temperature corrosion in atmospheres containing O–H–S–C–Cl and alkali salts.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138616149","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 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 > 8, SW < 10−3 mg/l, pV < 10−6 Pa, and Tb > 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.
{"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}
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.
{"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}
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
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.
{"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}
Solubility data are compiled and reviewed for 19 alkanedioc and alkenedioic acids dissolved in neat organic solvents and well-defined binary organic and aqueous–organic solvent mixtures. The compiled solubility data were retrieved from the published chemical, engineering, and pharmaceutical literature covering the period between 1910 and the beginning of 2021.
{"title":"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","authors":"W. E. Acree, W. Waghorne","doi":"10.1063/5.0158382","DOIUrl":"https://doi.org/10.1063/5.0158382","url":null,"abstract":"Solubility data are compiled and reviewed for 19 alkanedioc and alkenedioic acids dissolved in neat organic solvents and well-defined binary organic and aqueous–organic solvent mixtures. The compiled solubility data were retrieved from the published chemical, engineering, and pharmaceutical literature covering the period between 1910 and the beginning of 2021.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46970675","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}
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