Journal of Physical and Chemical Reference Data最新文献_第2页

Protocol for structure determination of unknowns by EI mass spectrometry. II. Diagnostic ions in one ring alicyclic, heterocyclic, and aromatic compounds EI质谱法测定未知物质结构的方案。二、单环脂环族、杂环族和芳香族化合物中的诊断离子

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-06-01 DOI: 10.1063/5.0140771

A. Mikaia

引用次数: 1

Critical Review of Transport Properties of HCl, KOH, and NaOH in High Temperature Water and Correlations for Transport Properties of H3O+ and OH− HCl、KOH和NaOH在高温水中的输运性质及H3O+和OH−

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-05-17 DOI: 10.1063/5.0138262

H. Arcis, Christopher A. Lee, G. H. Zimmerman, P. Tremaine

{"title":"Critical Review of Transport Properties of HCl, KOH, and NaOH in High Temperature Water and Correlations for Transport Properties of H3O+ and OH−","authors":"H. Arcis, Christopher A. Lee, G. H. Zimmerman, P. Tremaine","doi":"10.1063/5.0138262","DOIUrl":"https://doi.org/10.1063/5.0138262","url":null,"abstract":"High-temperature tracer diffusion coefficients for H3O+ and OH− are important parameters in the modeling of diffusion-controlled reaction kinetics and mass transport processes under hydrothermal conditions, and these tracer diffusion coefficients are directly related to the ionic electrical conductivities in the limit of infinite dilution through the Nernst–Einstein relationship. The limiting conductivity of H3O+ and OH− in water is controlled by two separate mechanisms of ionic movement: (i) the bulk ionic diffusion and (ii) proton hopping, also known as “Grotthuss” mechanism and/or “prototropic transfer.” This work reports a critical assessment of the limiting electrical conductivity data (Λ°) for aqueous HCl, KOH, and NaOH measured above room temperature. The initial assessed dataset included temperatures from 273.15 K up to 873.15 K and water densities from 1000 kg m−3 down to 270 kg m−3 and was reduced down to a final critically evaluated dataset spanning temperatures between 273.15 and 678.15 K and densities between 346 and 1006 kg m−3. The results were used to derive values for the excess conductivity due to prototropic transfer, λE°, of H3O+ and OH− using correlations previously reported for aqueous KCl. Simple empirical correlations of water viscosity and density were derived for Λ°(HCl), Λ°(KOH), Λ°(NaOH), λE°(H3O+), and λE°(OH−). Tests using the λE°(OH−) correlation and a previously reported function for Λ°(NaCl) show that the NaOH data can be accurately reproduced to within the estimated uncertainties. The reported correlations provide a means to model more accurately the tracer diffusion coefficients for H3O+ and OH− to supercritical conditions.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47451217","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

Cross Sections for Electron Scattering from Cadmium: Theory and Experiment 镉的电子散射截面:理论与实验

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-05-16 DOI: 10.1063/5.0145933

B. Marinković, R. McEachran, D. Fursa, I. Bray, H. Umer, F. Blanco, G. García, M. Brunger, L. Campbell, D. B. Jones

引用次数: 0

Thermodynamic Functions for N2 from the Total Partition Sum and its Moments 由总配分和及其矩求N2的热力学函数

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-05-09 DOI: 10.1063/5.0137083

R. Gamache, Nicholas G. Orphanos

{"title":"Thermodynamic Functions for N2 from the Total Partition Sum and its Moments","authors":"R. Gamache, Nicholas G. Orphanos","doi":"10.1063/5.0137083","DOIUrl":"https://doi.org/10.1063/5.0137083","url":null,"abstract":"The total partition sum, Q(T), and its first and second moments, Q′(T) and Q″(T), were determined in terms of the total internal partition sum, Qint(T), and the translational partition sum, Qtrans(T), for 14N2, 14N15N, and 15N2. The total internal partition sum was computed using term values determined using the molecular constants of Le Roy et al. [J. Chem. Phys. 125, 164310 (2006)] for the ground electronic state and molecular constants for the first eight excited electronic states. The work of Le Roy et al. provides the best term values available and, hence, the most accurate total internal partition sums and their first and second moments. The convergence of Qint(T) and its moments were carefully studied and resulted in values with small uncertainty to 9000 K. From these quantities, the isobaric heat capacity, the Helmholtz energy, the entropy, the enthalpy, the Gibbs function, and the JANAF functions S0, hef, and gef, were computed on a 1 K grid from 1 to 9000 K. The resulting thermodynamic quantities are the most accurately determined from the direct summation of Q(T), Q′(T) and Q″(T). These data are compared with literature values.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47132070","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

Recommended Correlations for the Surface Tension of Ethers 醚表面张力的推荐相关性

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-03-01 DOI: 10.1063/5.0139446

Á. Mulero, I. Cachadiña, A. Becerra

引用次数: 1

Mixture Model for Refrigerant Pairs R-32/1234yf, R-32/1234ze(E), R-1234ze(E)/227ea, R-1234yf/152a, and R-125/1234yf 制冷剂对R-32/1234yf、R-32/1234ce（E）、R-1234ze（E）/227ea、R-1234yf/152a和R-125/1234yf的混合物模型

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-03-01 DOI: 10.1063/5.0135368

I. Bell

引用次数: 1

A Reference Equation of State with an Associating Term for the Thermodynamic Properties of Ammonia 氨热力学性质的参考状态方程及相关项

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-03-01 DOI: 10.1063/5.0128269

Kehui Gao, Jiangtao Wu, I. Bell, A. Harvey, E. Lemmon

{"title":"A Reference Equation of State with an Associating Term for the Thermodynamic Properties of Ammonia","authors":"Kehui Gao, Jiangtao Wu, I. Bell, A. Harvey, E. Lemmon","doi":"10.1063/5.0128269","DOIUrl":"https://doi.org/10.1063/5.0128269","url":null,"abstract":"Fluid ammonia is highly associated because of strong intermolecular hydrogen bonding. This causes different behavior of thermophysical properties from nonpolar fluids, as reflected, for example, in the heat capacity. In this work, a new equation of state explicit in the Helmholtz energy with independent variables of temperature and density was developed, which includes a new associating term. Its uncertainties in density, vapor pressure, saturated liquid and vapor densities, and caloric properties were estimated by comparisons with experimental data. The new equation of state is valid from the triple-point temperature (195.49 K) to 725 K at pressures up to 1000 MPa and densities up to 53.13 mol dm−3. Physically correct behavior within the region of validity and at extremely high temperatures and pressures, and at temperatures far below the triple-point temperature, was obtained by applying constraints on various properties. The unique physical behavior of ammonia shown in some thermodynamic properties is described in detail, which will provide a preliminary template for developing equations of state for other associating fluids.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42400321","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

Improved and Always Improving: Reference Formulations for Thermophysical Properties of Water 改进和不断改进:水的热物理性质参考配方

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2023-03-01 DOI: 10.1063/5.0125524

A. Harvey, J. Hrubý, K. Meier

引用次数: 6

Reference Density Database for 20 Aqueous Alkali Halide Solutions 20种碱卤水溶液的参考密度数据库

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2022-12-01 DOI: 10.1063/5.0124173

Fufang Yang, Jingang Qu, G. Kontogeorgis, Jean-Charles de Hemptinne

{"title":"Reference Density Database for 20 Aqueous Alkali Halide Solutions","authors":"Fufang Yang, Jingang Qu, G. Kontogeorgis, Jean-Charles de Hemptinne","doi":"10.1063/5.0124173","DOIUrl":"https://doi.org/10.1063/5.0124173","url":null,"abstract":"A reference density database of aqueous alkali halide solutions is presented. The solutes are the 20 alkali halides consisting of the cations Li+, Na+, K+, Rb+, Cs+, and anions F−, Cl−, Br−, I−. Experimental density data of these aqueous electrolyte solutions are extensively collected and critically evaluated. A data evaluation procedure is proposed, utilizing support vector regression (SVR) to compare the experimental datasets against each other. Data evaluation is based on agreement with data from other sources rather than accuracy claimed in the literature. Datasets with large deviation from others are identified and removed. The proposed reference database consists of 11 081 data points of 586 datasets from 309 references. Maximum deviations between the selected datasets do not exceed 1%, and are smaller than 0.5% for most of the aqueous alkali halide solutions. SVR models are also trained based on the reference database. Data distribution is visualized using a Gaussian mixture model. Applicability domains of the SVR models are analyzed using Williams plots. An executable program is provided for calculations based on the SVR models.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"1 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42200676","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: 3

A Fundamental Equation of State for the Calculation of Thermodynamic Properties of n-Octane 计算正辛烷热力学性质的基本状态方程

IF 4.3 2区工程技术

Journal of Physical and Chemical Reference Data Pub Date : 2022-12-01 DOI: 10.1063/5.0104661

R. Beckmüller, R. Span, E. Lemmon, M. Thol

{"title":"A Fundamental Equation of State for the Calculation of Thermodynamic Properties of n-Octane","authors":"R. Beckmüller, R. Span, E. Lemmon, M. Thol","doi":"10.1063/5.0104661","DOIUrl":"https://doi.org/10.1063/5.0104661","url":null,"abstract":"An empirical equation of state in terms of the Helmholtz energy is presented for n-octane. It is valid from the triple-point temperature 216.37 K to 650 K with a maximum pressure of 1000 MPa and allows for the calculation of all thermodynamic properties in the vapor and liquid phase, in the supercritical region, and in equilibrium states. In the homogeneous liquid phase, the uncertainty in density is 0.03% at atmospheric pressure. For pressures up to 200 MPa and temperatures between 270 and 440 K, density is described with an uncertainty of 0.1%. Outside this region, the uncertainty in the liquid phase increases to 0.5%. Densities in the vapor phase are estimated to be accurate within 0.5%. The uncertainty in vapor pressure depends on the temperature range and varies from 0.02% to 0.4%. Speed of sound in the liquid phase at temperatures below 500 K is described with an uncertainty of 0.1% or less. The isobaric heat capacity in the liquid phase can be calculated with an uncertainty of 0.1% and in the gas phase with 0.2%. A reasonable physical behavior of the equation of state was ensured by the analysis of numerous thermodynamic properties.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47571682","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