Journal of Physical and Chemical Reference Data最新文献

{"title":"Integral Cross Sections for Electron–Magnesium Scattering Over a Broad Energy Range (0–5000 eV)","authors":"R. McEachran, F. Blanco, G. García, P. Stokes, R. White, M. Brunger","doi":"10.1063/1.5081132","DOIUrl":"https://doi.org/10.1063/1.5081132","url":null,"abstract":"We report the results from the application of our optical potential and relativistic optical potential (ROP) methods to electron–magnesium scattering. The energy range of this study was 0–5000 eV, with the results for the integral elastic cross sections, summed discrete electronic-state excitation integral cross sections, momentum transfer cross sections, and total ionisation cross sections being reported. Where possible, we compare the present results to the available experimental data and to the earlier results from close coupling and R-matrix type computations. Typically, a quite fair level of accord is found between our ROP calculations and the earlier theoretical and experimental cross sections. Additionally, from the assembled database, we provide for the modeling community some recommended cross section sets for use in their simulations, in which magnesium is a constituent. Electron transport coefficients are subsequently calculated for reduced electric fields ranging from 0.1 to 1000 Td using a multi-term solution of Boltzmann’s equation. Substantial differences in the transport coefficients between the ROP calculations and the recommended cross sections are observed over the range of fields considered, clearly illustrating the importance of the veracity of the database in the simulations.We report the results from the application of our optical potential and relativistic optical potential (ROP) methods to electron–magnesium scattering. The energy range of this study was 0–5000 eV, with the results for the integral elastic cross sections, summed discrete electronic-state excitation integral cross sections, momentum transfer cross sections, and total ionisation cross sections being reported. Where possible, we compare the present results to the available experimental data and to the earlier results from close coupling and R-matrix type computations. Typically, a quite fair level of accord is found between our ROP calculations and the earlier theoretical and experimental cross sections. Additionally, from the assembled database, we provide for the modeling community some recommended cross section sets for use in their simulations, in which magnesium is a constituent. Electron transport coefficients are subsequently calculated for reduced electric fields ranging from 0.1 to 1000 Td using a mu...","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"1 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5081132","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41634083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New Formulation for the Viscosity of Isobutane","authors":"S. Herrmann, E. Vogel","doi":"10.1063/1.5057413","DOIUrl":"https://doi.org/10.1063/1.5057413","url":null,"abstract":"Thermophysical property data of high standard are urgently requested for industrially important fluids to design more accurately compressors, gas turbines, and gas pipelines as well as cooling cycles and chemical processes. Transport properties, generally and particularly in the region near the critical point, are not known with sufficient accuracy, if compared with thermodynamic properties. For isobutane, the current NIST standard data base REFPROP 9.1 of Lemmon et al. (2013) recommends the viscosity correlation of Vogel et al. (2000) characterized by uncertainties of (3-4)% in its range of validity. This correlation was predicated on an outdated equation of state (EoS) of Younglove and Ely (1987), whereas REFPROP 9.1 recommends the reference EoS of Bücker and Wagner (2006) for the thermodynamic properties of isobutane.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5057413","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49667710","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":"A Reference Equation of State for Heavy Water","authors":"S. Herrig, M. Thol, A. Harvey, E. Lemmon","doi":"10.1063/1.5053993","DOIUrl":"https://doi.org/10.1063/1.5053993","url":null,"abstract":"An empirical fundamental equation of state (EOS) is presented for fluid heavy water (deuterium oxide, D2O). The equation is explicit in the reduced Helmholtz energy and allows the calculation of all thermodynamic properties over the whole fluid surface. It is valid from the melting-pressure curve up to a temperature of 825 K at pressures up to 1200 MPa. Overall, the formulation represents the most accurate measured values and almost all other available data within their experimental uncertainty. In the homogeneous liquid and vapor phase, the expanded relative uncertainties of densities calculated from the EOS are mostly 0.1% or less; liquid-phase densities at atmospheric pressure can be calculated with an uncertainty of 0.01%. The speed of sound in the liquid phase is described with a maximum uncertainty of 0.1%; the most accurate experimental sound speeds are represented within their uncertainties ranging from 0.015% to 0.02%. In a large part of the liquid region, the isobaric heat capacity is represented with an uncertainty of 1%. The uncertainty in vapor pressure is mostly within 0.05%. In the critical region, the uncertainties of calculated properties are in most cases higher than the values above, but the EOS enables a reasonable description of this region. The equation matches available data for the metastable subcooled liquid, and it extrapolates in a qualitatively correct way to extreme values of temperature and pressure. This formulation is the result of an effort to establish a new standard for the thermodynamic properties of heavy water by the International Association for the Properties of Water and Steam.An empirical fundamental equation of state (EOS) is presented for fluid heavy water (deuterium oxide, D2O). The equation is explicit in the reduced Helmholtz energy and allows the calculation of all thermodynamic properties over the whole fluid surface. It is valid from the melting-pressure curve up to a temperature of 825 K at pressures up to 1200 MPa. Overall, the formulation represents the most accurate measured values and almost all other available data within their experimental uncertainty. In the homogeneous liquid and vapor phase, the expanded relative uncertainties of densities calculated from the EOS are mostly 0.1% or less; liquid-phase densities at atmospheric pressure can be calculated with an uncertainty of 0.01%. The speed of sound in the liquid phase is described with a maximum uncertainty of 0.1%; the most accurate experimental sound speeds are represented within their uncertainties ranging from 0.015% to 0.02%. In a large part of the liquid region, the isobaric heat capacity is represente...","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5053993","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49647145","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":"Erratum: “Fundamental Equation of State for Deuterium” [J. Phys. Chem. Ref. Data 43, 013103 (2014)]","authors":"I. Richardson, J. Leachman, E. Lemmon","doi":"10.1063/1.5016519","DOIUrl":"https://doi.org/10.1063/1.5016519","url":null,"abstract":"","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2018-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5016519","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46353798","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":"Reference Correlation for the Thermal Conductivity of Ammonia from the Triple-Point Temperature to 680 K and Pressures up to 80 MPa","authors":"S. A. Monogenidou, Marc J. Assael, M. Huber","doi":"10.1063/1.5053087","DOIUrl":"https://doi.org/10.1063/1.5053087","url":null,"abstract":"This paper presents a new wide-ranging correlation for the thermal conductivity of ammonia based on critically evaluated experimental data. The correlation is designed to be used with a recently published equation of state that is valid from the triple-point temperature to 680 K and pressures up to 80 MPa. We estimate the uncertainty at a 95% confidence level to be 6.8% over the aforementioned range, with the exception of the dilute-gas range where the uncertainty is 4% over the temperature range 285 K–575 K. The uncertainties will be larger outside of the validated range and also in the critical region.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2018-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5053087","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43700724","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":"A Relativistic Complex Optical Potential Calculation for Electron–Beryllium Scattering: Recommended Cross Sections","authors":"R. McEachran, Francisco J. Blanco, G. García, M. Brunger","doi":"10.1063/1.5047139","DOIUrl":"https://doi.org/10.1063/1.5047139","url":null,"abstract":"We report results from the application of the relativistic complex optical potential (ROP) method to electron–beryllium scattering. The energy range of this study was 0–5000 eV, with the results for the integral elastic cross sections, momentum transfer cross sections, summed discrete electronic-state excitation integral cross sections, and total ionisation cross sections (TICSs) being reported. However we will largely focus our discussion here on the TICS, due to its importance in simulating the plasma action on beryllium (Be) in the international thermonuclear reactor. The current level of agreement between the various theoretical approaches to calculating the TICS is well summarised in the work of Maihom et al. [Eur. Phys. J. D 67, 2 (2013)] and Blanco et al. [Plasma Sources Sci. Technol. 26, 085004 (2017)], with the level of accord between them being quite marginal. As a consequence, we revisit this problem with improved scattering potentials over those employed in the work of Blanco et al. In addition, we present results from an application of the binary-encounter-Bethe theory for the electron–Be TICS. We find a quite significant improvement in the level of agreement between the TICS from our new ROP calculation and the earlier B-spline R-matrix and convergent close coupling results [O. Zatsarinny et al., J. Phys. B: At., Mol. Opt. Phys. 49, 235701 (2016)], compared to that reported in the work of Blanco et al. As a result of this improved level of accord, we propose here a recommended TICS for e+Be scattering, as well as for the elastic integral and summed electronic-state excitation cross sections, which also incorporates uncertainty estimates for their validity.We report results from the application of the relativistic complex optical potential (ROP) method to electron–beryllium scattering. The energy range of this study was 0–5000 eV, with the results for the integral elastic cross sections, momentum transfer cross sections, summed discrete electronic-state excitation integral cross sections, and total ionisation cross sections (TICSs) being reported. However we will largely focus our discussion here on the TICS, due to its importance in simulating the plasma action on beryllium (Be) in the international thermonuclear reactor. The current level of agreement between the various theoretical approaches to calculating the TICS is well summarised in the work of Maihom et al. [Eur. Phys. J. D 67, 2 (2013)] and Blanco et al. [Plasma Sources Sci. Technol. 26, 085004 (2017)], with the level of accord between them being quite marginal. As a consequence, we revi...","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2018-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5047139","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48010032","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":"Reference Correlation of the Viscosity of n-Hexadecane from the Triple Point to 673 K and up to 425 MPa","authors":"X. Meng, Y. K. Sun, F. Cao, Jiangtao Wu, V. Vesovic","doi":"10.1063/1.5039595","DOIUrl":"https://doi.org/10.1063/1.5039595","url":null,"abstract":"A new correlation for the viscosity of n-hexadecane is presented. The correlation is based upon a body of experimental data that has been critically assessed for internal consistency and for agreement with theory. It is applicable in the temperature range from the triple point to 673 K at pressures up to 425 MPa. The overall uncertainty of the proposed correlation, estimated as the combined expanded uncertainty with a coverage factor of 2, varies from 1% for the viscosity at atmospheric pressure to 10% for the viscosity of the vapor phase at low temperatures. Tables of the viscosity generated by the relevant equations are provided at selected temperatures and pressures and along the saturation line.A new correlation for the viscosity of n-hexadecane is presented. The correlation is based upon a body of experimental data that has been critically assessed for internal consistency and for agreement with theory. It is applicable in the temperature range from the triple point to 673 K at pressures up to 425 MPa. The overall uncertainty of the proposed correlation, estimated as the combined expanded uncertainty with a coverage factor of 2, varies from 1% for the viscosity at atmospheric pressure to 10% for the viscosity of the vapor phase at low temperatures. Tables of the viscosity generated by the relevant equations are provided at selected temperatures and pressures and along the saturation line.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2018-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5039595","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49355851","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":"Elastic Constants, Bulk Modulus, and Compressibility of H2O Ice Ihfor the Temperature Range 50 K–273 K","authors":"J. Neumeier","doi":"10.1063/1.5030640","DOIUrl":"https://doi.org/10.1063/1.5030640","url":null,"abstract":"Published elastic constant data for H2O ice in the Ih phase are compiled and evaluated. Fits of the five elastic constants for 50 ≤ T/K ≤ 273 are conducted to yield a reliable and convenient source for elastic constant values. Various elastic properties can be calculated from the elastic constants obtained herein. The elastic constants are used to determine the adiabatic bulk modulus BS for the same temperature range with an estimated uncertainty of less than 1.3%. Fitting those data yields an equation for BS that is extrapolated to provide values for 0 ≤ T/K < 50. The adiabatic compressibility KS, isothermal bulk modulus BT, and isothermal compressibility KT are calculated from BS. Comparisons are made to published data.Published elastic constant data for H2O ice in the Ih phase are compiled and evaluated. Fits of the five elastic constants for 50 ≤ T/K ≤ 273 are conducted to yield a reliable and convenient source for elastic constant values. Various elastic properties can be calculated from the elastic constants obtained herein. The elastic constants are used to determine the adiabatic bulk modulus BS for the same temperature range with an estimated uncertainty of less than 1.3%. Fitting those data yields an equation for BS that is extrapolated to provide values for 0 ≤ T/K < 50. The adiabatic compressibility KS, isothermal bulk modulus BT, and isothermal compressibility KT are calculated from BS. Comparisons are made to published data.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2018-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5030640","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43130698","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":"Temperature Dependence of Mineral Solubility in Water. Part 3. Alkaline and Alkaline Earth Sulfates","authors":"B. Krumgalz","doi":"10.1063/1.5031951","DOIUrl":"https://doi.org/10.1063/1.5031951","url":null,"abstract":"","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5031951","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46633816","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":"Update: Reference Correlation for the Viscosity of Ethane [J. Phys. Chem. Ref. Data 44, 043101 (2015)]","authors":"S. Herrmann, R. Hellmann, E. Vogel","doi":"10.1063/1.5037239","DOIUrl":"https://doi.org/10.1063/1.5037239","url":null,"abstract":"An update of the reference correlation for the viscosity of ethane [E. Vogel et al., J. Phys. Chem. Ref. Data 44, 043101 (2015)] was developed because recently a new zero-density viscosity correlation based on theoretically calculated values of the dilute-gas viscosity became available. The original zero-density contribution was replaced, and the generation of the complete viscosity correlation was repeated using the residual viscosity concept and a state-of-the-art linear optimization algorithm. A term representing the critical enhancement was again included, so that a total of 18 coefficients resulted for the final formulation. The viscosity in the limit of zero density is now described with an expanded uncertainty of 0.3% (coverage factor k = 2) in the temperature range 250 ≤ T/K ≤ 700 and of 1.0% at temperatures 90 ≤ T/K < 250 and 700 < T/K ≤ 1200. The updated complete viscosity correlation is valid in the fluid region from the melting line to 675 K and 100 MPa. The uncertainty of the correlation amounts to 1.5% at temperatures 290 ≤ T/K ≤ 430 and at pressures up to 30 MPa based on very reliable data. The uncertainty of the correlated values is increased to 4.0% in the range 95 ≤ T/K ≤ 500 at pressures up to 55 MPa, for which further primary data exist. In the region where no experimental data are available, but the reference equation of state of Bucker and Wagner is valid, the uncertainty is estimated to be 6.0%. The uncertainty in the near-critical region rises with decreasing temperature up to 3.0% when taking into account the available data.An update of the reference correlation for the viscosity of ethane [E. Vogel et al., J. Phys. Chem. Ref. Data 44, 043101 (2015)] was developed because recently a new zero-density viscosity correlation based on theoretically calculated values of the dilute-gas viscosity became available. The original zero-density contribution was replaced, and the generation of the complete viscosity correlation was repeated using the residual viscosity concept and a state-of-the-art linear optimization algorithm. A term representing the critical enhancement was again included, so that a total of 18 coefficients resulted for the final formulation. The viscosity in the limit of zero density is now described with an expanded uncertainty of 0.3% (coverage factor k = 2) in the temperature range 250 ≤ T/K ≤ 700 and of 1.0% at temperatures 90 ≤ T/K < 250 and 700 < T/K ≤ 1200. The updated complete viscosity correlation is valid in the fluid region from the melting line to 675 K and 100 MPa. The uncertainty of the correlation amou...","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1063/1.5037239","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44381188","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}