A new equation of state based on nonrandom two-fluid lattice theory for complex mixtures

Yoo, Ki‐Pung; Shin, Moon Sam; Yoo, Sung Jae; You, Seong-Sik; Lee, Chul Soo

doi:10.1016/0378-3812(95)02773-8

Cited by 14 publications

(11 citation statements)

References 57 publications

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“…The two empirical constantsthe external degree of freedom parameter ( c 1 ) and the proportionality factor ( b ), which are required in the UNIFAC-FV methodare set to values of c 1 = 1.1 and b = 1.28, as originally used by Oishi and Prausnitz . The interaction parameter for the proposed model is adopted from the empirical expression . The coordination number used for this model is set to 3; for the other three models, it is set to 10.…”

Section: Calculation and Discussionmentioning

confidence: 99%

“…The parameter r i can be related to the characteristic volume by where V * is the characteristic volume representing the hard core contribution and is obtained from the empirical expression …”

Section: Model Developmentmentioning

confidence: 99%

“…The internal energy of mixing for binaries on a cubic lattice was truncated for our purpose and can be written as follows: where the reduced interchange energy, ε 12 , is defined by 21 where ε 11 , ε 22 , and ε 12 are interaction energy parameters for the 1−1, 2−2, and 1−2 pairs, respectively. ε 11 and ε 22 are calculated by the method reported by Yoo et al; ε ij is obtained simply by …”

Section: Model Developmentmentioning

confidence: 99%

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A New Activity Model for Polymer Solutions in the Frame of Lattice Theory

and

Cheng

2005

Ind. Eng. Chem. Res.

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A simplified activity model for polymer solutions is derived from the Gibbs-Helmholtz relation, in conjunction with the lattice theory in this work. The model includes not only combinatorial and residual terms but also a free-volume (FV) term. The calculated results differ significantly between the model equations with and without taking the FV effect into consideration. The validity of this new method is demonstrated by comparing the calculated activities from the proposed model equation with those by the Entropic-FV (EFV), UNIFAC-FV, and UNIFAC methods. The overall average absolute deviation (AAD) of solvent activities in 34 polymer solutions was 7.58% for the EFV method, 5.32% for the UNIFAC-FV method, 22.00% for the UNIFAC method, and 3.48% for the proposed model. It is shown that the new model can yield improved results over the other models and is able to predict the phase behavior for polymer solutions over a wide range of molecular weights, temperatures, and densities.

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Section: Calculation and Discussionmentioning

confidence: 99%

Section: Model Developmentmentioning

confidence: 99%

Section: Model Developmentmentioning

confidence: 99%

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A New Activity Model for Polymer Solutions in the Frame of Lattice Theory

and

Cheng

2005

Ind. Eng. Chem. Res.

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“…We consider a mixture of solvents and ions, each of which has segment number r i , surface area parameter q i , and the nonelectrostatic interaction energy parameter ii (n) . The short-range interaction term is derived from the Helmholtz function of a new lattice-hole theory (Yoo et al, 1995;Shin et al, 1995). The excess Helmholtz function may be considered equivalent to the excess Gibbs function in the high-pressure limit (Wong and Sandler, 1992).…”

Section: Excess Gibbs Function Modelmentioning

confidence: 99%

A Unified and Predictive Model for Mixed-Electrolyte, Aqueous Mixed-Solvent Systems Using Parameters for Ions and Solvents

Lee

Park

Shim

1996

Ind. Eng. Chem. Res.

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A unified excess Gibbs function model is proposed for mixed-electrolyte mixed-solvent systems by superposing a short-range interaction derived from a new lattice-hole-based Helmholtz free energy on the electrostatic interaction. The short-range interaction energy is represented by the sum of electrostatic and nonelectrostatic interactions, the former being expressed by a universal function of distance parameter of ions. With two parameters for solvents and three parameters for ions, the model was found to describe various properties with average root mean square errors from 2−4%. For a system with some complex oxy anions, a counterion parameter is needed. The model was found useful for various predictions including vapor−liquid equilibria.

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“…This associating model is judged compatible with lattice fluids. Shin et al [11] proposed an MF-NLF-HB EOS by combining a multi-fluid nonrandom lattice fluid theory [12][13][14][15] with the Veytsman's statistics.…”

Section: Introductionmentioning

confidence: 99%