Accurate modeling of multiphase behavior of aqueous systems. I. Alkanes, alkenes, cycloalkanes, alcohols, aromatics

NguyenHuynh, Dong

doi:10.1016/j.fluid.2018.06.019

Cited by 18 publications

(10 citation statements)

References 149 publications

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“…The binary interaction parameters between water and hydrocarbon, except for ethane, are functions of the temperature as follows: where coefficients c 0 , c 1 , and c 2 are listed in the last columns of Table . This exponential function is consistent with the work by NguyenHuynh, which pointed out that the binary parameters of aqueous hydrocarbons are constant at high temperatures.…”

Section: Modeling Methodssupporting

confidence: 91%

“…The constant k wh at high temperatures is consistent with a previous study. 18 For aqueous methane, the number of induced sites is to be set to unity, N S = 1. Other numbers do not work to reconcile the EOS performance in both phases.…”

Section: ■ Results and Discussionmentioning

confidence: 90%

“…With the inclusion of induced association, k wh is exponential with the temperature and approaches a constant at high temperatures (see Table ). The constant k wh at high temperatures is consistent with a previous study . For aqueous methane, the number of induced sites is to be set to unity, N S = 1.…”

Section: Results and Discussionmentioning

confidence: 92%

“…where coefficients c 0 , c 1 , and c 2 are listed in the last columns of Table 1. This exponential function is consistent with the work by NguyenHuynh, 18 which pointed out that the binary parameters of aqueous hydrocarbons are constant at high temperatures.…”

Section: Acs Earth and Space Chemistrymentioning

confidence: 99%

“…Modeling water–hydrocarbon mixtures remains an active area of research. Various EOS have been used; readers are referred to recent papers and the references therein for a deeper discussion. ,, The difficulties in these modeling efforts comprise two main issues: (1) few EOS can simultaneously describe all equilibrium phases comparably well, and (2) many EOS fail to reproduce the minimum aqueous solubility of hydrocarbons with varying temperature. There is not a single SAFT-based EOS that can simultaneously resolve both issues.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Modeling Binary Mixtures of Water + Light Hydrocarbon Using the Perturbed-Chain Statistical Associating Fluid Theory with Induced Association: Improvement in Describing All Equilibrium Phases

Tan

Kargel

Vance

et al. 2019

ACS Earth Space Chem.

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Hydrophobic effects, including low mutual solubilities, are well-documented between water and hydrocarbons. However, as deduced from quantum chemical calculations and molecular simulations, an attractive interaction as a result of electrostatic interactions and induction by water on hydrocarbon molecules exists and must be included to adequately model water− hydrocarbon systems. As shown in this work, the inclusion of these interactions allows for the perturbed-chain statistical associating fluid theory equation of state (EOS) to perform well in all equilibrium phases. Without these corrections, the EOS usually performs well only for the phase used for parametrization. Because the EOS will also be used in near-freezing water temperatures, the parameters of water are carefully derived to be able to reproduce the density anomaly of water and behavior when extrapolated to the supercooled region. The improvements and calculations will be useful for the assessment of the occurrences of potentially habitable water-poor and water-rich environments within the ice crusts and rocky crusts of extraterrestrial bodies.

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Section: Modeling Methodssupporting

confidence: 91%

Section: ■ Results and Discussionmentioning

confidence: 90%

Section: Results and Discussionmentioning

confidence: 92%

Section: Acs Earth and Space Chemistrymentioning

confidence: 99%