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Title: Note: Activity coefficients and solubilities for the NaCl/ ϵ force field

Authors:
ORCiD logo; ORCiD logo
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1272644
Grant/Contract Number:
SC0002128
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 4; Related Information: CHORUS Timestamp: 2016-12-27 20:40:51; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Jiang, Hao, and Panagiotopoulos, Athanassios Z. Note: Activity coefficients and solubilities for the NaCl/ ϵ force field. United States: N. p., 2016. Web. doi:10.1063/1.4959789.
Jiang, Hao, & Panagiotopoulos, Athanassios Z. Note: Activity coefficients and solubilities for the NaCl/ ϵ force field. United States. doi:10.1063/1.4959789.
Jiang, Hao, and Panagiotopoulos, Athanassios Z. 2016. "Note: Activity coefficients and solubilities for the NaCl/ ϵ force field". United States. doi:10.1063/1.4959789.
@article{osti_1272644,
title = {Note: Activity coefficients and solubilities for the NaCl/ ϵ force field},
author = {Jiang, Hao and Panagiotopoulos, Athanassios Z.},
abstractNote = {},
doi = {10.1063/1.4959789},
journal = {Journal of Chemical Physics},
number = 4,
volume = 145,
place = {United States},
year = 2016,
month = 7
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1063/1.4959789

Citation Metrics:
Cited by: 1work
Citation information provided by
Web of Science

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  • Determining the aqueous solubilities and infinite dilution activity coefficients of polycyclic aromatic hydrocarbons (PAHs) is important for environmental reasons. However, common methods for the measurement of infinite dilution activity coefficients, such as ebulliometry or gas chromatography, cannot be used for solutes that are only very slightly soluble in water and have very low vapor pressures, such as the PAHs. Here the authors report values of the aqueous infinite dilution activity coefficients of four polycyclic aromatic hydrocarbons obtained by measuring their very low aqueous solubilities and their enthalpies of fusion. The values of the infinite dilution activity coefficients they obtain rangemore » from 4.2 {times} 10{sup 5} for acenaphthene to 3.7 {times} 10{sup 8} for benzo[a]pyrene, with an average error of {+-}12.5%. The other two PAH used were anthracene and benz[a]anthracene.« less
  • Biphenyl is a very stable and highly toxic chemical, used extensively as a heat transfer medium. It is solid at ambient temperature, with a relatively high vapor pressure. Therefore, air treatment is required to reduce the biphenyl concentration to safe values in processing areas where biphenyl is exposed directly to the atmosphere. an absorption process has been developed to remove this contaminant from air. The absorption solvent has to be a nonpolar compound with a very low vapor pressure so as to avoid further contamination of the air. A suitable choice for this application is a mineral oil. The absorptionmore » cycle is completed with a crystallization stage to partially remove the biphenyl from the solution and to recover the oil. Infinite dilution activity coefficients and solubilities of biphenyl in octadecane and in mineral oil are reported. The mineral oil is characterized by means of its molecular weight, effective molar volume, and solubility parameter. Flory`s combinatorial model with a regular solution residual term is used to correlate the experimental results.« less
  • Cited by 16
  • A model is presented which is used to calculate the effect of pressure on activity coefficients of aqueous solutes in the system Na-Ca-Cl-SO{sub 4}-H{sub 2}O to 200{degree}C. Literature data for the density and compressibility of aqueous binary solutions of Na{sub 2}SO{sub 4} and CaCl{sub 2} to 200{degree}C are used to calculate the first and second pressure derivatives of Pitzer's ion interaction model parameters, as well as the standard molal compressibility and volume of these two salts. Empirical correlations between the apparent molal volume and compressibility of the aqueous electrolytes are used to guide the choice of the temperature dependent expressionsmore » used for the numerical representation of the derivatives of Pitzer's parameters with respect to pressure. The volumetric properties of multicomponent solutions in the Na-Ca-Cl-SO{sub 4}-H{sub 2}O system can be predicted from the information generated here and the volumetric equations of Rogers and Pitzer (1982) for NaCl. This model is then combined with the high temperature model of Moller (1988) of the same system in order to calculate activity coefficients at high pressures to 200{degree}C. The resulting model is validated by comparing calculated and measured solubilities of anhydrite and gypsum in pure water and in NaCl solutions up to 6 M.« less