Prediction of activity coefficients at infinite dilution by using the weighted volatility function

Jaime Wisniak; Hugo Segura; Ricardo Reich

doi:10.1080/00319109608030701

Prediction of activity coefficients at infinite dilution by using the weighted volatility function

Jaime Wisniak, Hugo Segura, Ricardo Reich

Department of Chemical Engineering

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

A new method for calculating activity coefficients at infinite dilution is proposed, based on extrapolation of the weighted volatility function, ω=X₁ In (y₁/X₁) + X₂ In (y₂/x₂), to dilute compositions. The values of ω are calculated from vapor-liquid equilibria data smoothed by an appropriate G^E function. The ω function exhibits very good numerical sensitivity that improves the extrapolation capabilities of an activity coefficient model, when its parameters are adjusted to experimental VLE data instead of a bubble-point pressure fit technique. The results of the proposed method are compared with the results predicted by DECHMA and by MOSCED for 95 systems of known thermodynamic consistency and shown to be more accurate than those of DECHEMA and of equal or better accuracy to those of MOSCED. A mean deviation of 14% is achieved with respect to experiemental data on activity coefficients at infinite dilution.

Original language	English
Pages (from-to)	1-24
Number of pages	24
Journal	Physics and Chemistry of Liquids
Volume	32
Issue number	1
DOIs	https://doi.org/10.1080/00319109608030701
State	Published - 1 Jan 1996

Keywords

Activity
Gibbs energy
Vapor-liquid equilibrium

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Physical and Theoretical Chemistry
Materials Chemistry

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10.1080/00319109608030701

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title = "Prediction of activity coefficients at infinite dilution by using the weighted volatility function",

abstract = "A new method for calculating activity coefficients at infinite dilution is proposed, based on extrapolation of the weighted volatility function, ω=X1 In (y1/X1) + X2 In (y2/x2), to dilute compositions. The values of ω are calculated from vapor-liquid equilibria data smoothed by an appropriate GE function. The ω function exhibits very good numerical sensitivity that improves the extrapolation capabilities of an activity coefficient model, when its parameters are adjusted to experimental VLE data instead of a bubble-point pressure fit technique. The results of the proposed method are compared with the results predicted by DECHMA and by MOSCED for 95 systems of known thermodynamic consistency and shown to be more accurate than those of DECHEMA and of equal or better accuracy to those of MOSCED. A mean deviation of 14% is achieved with respect to experiemental data on activity coefficients at infinite dilution.",

keywords = "Activity, Gibbs energy, Vapor-liquid equilibrium",

author = "Jaime Wisniak and Hugo Segura and Ricardo Reich",

note = "Funding Information: The financial support provided by the Direccibn de Investigacibn. Universidad de Concepcibn-Chile (P. 1. N = BA 95.96.44-1.1) is gratefully appreciated by the authors.",

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T1 - Prediction of activity coefficients at infinite dilution by using the weighted volatility function

AU - Wisniak, Jaime

AU - Segura, Hugo

AU - Reich, Ricardo

N1 - Funding Information: The financial support provided by the Direccibn de Investigacibn. Universidad de Concepcibn-Chile (P. 1. N = BA 95.96.44-1.1) is gratefully appreciated by the authors.

PY - 1996/1/1

Y1 - 1996/1/1

N2 - A new method for calculating activity coefficients at infinite dilution is proposed, based on extrapolation of the weighted volatility function, ω=X1 In (y1/X1) + X2 In (y2/x2), to dilute compositions. The values of ω are calculated from vapor-liquid equilibria data smoothed by an appropriate GE function. The ω function exhibits very good numerical sensitivity that improves the extrapolation capabilities of an activity coefficient model, when its parameters are adjusted to experimental VLE data instead of a bubble-point pressure fit technique. The results of the proposed method are compared with the results predicted by DECHMA and by MOSCED for 95 systems of known thermodynamic consistency and shown to be more accurate than those of DECHEMA and of equal or better accuracy to those of MOSCED. A mean deviation of 14% is achieved with respect to experiemental data on activity coefficients at infinite dilution.

AB - A new method for calculating activity coefficients at infinite dilution is proposed, based on extrapolation of the weighted volatility function, ω=X1 In (y1/X1) + X2 In (y2/x2), to dilute compositions. The values of ω are calculated from vapor-liquid equilibria data smoothed by an appropriate GE function. The ω function exhibits very good numerical sensitivity that improves the extrapolation capabilities of an activity coefficient model, when its parameters are adjusted to experimental VLE data instead of a bubble-point pressure fit technique. The results of the proposed method are compared with the results predicted by DECHMA and by MOSCED for 95 systems of known thermodynamic consistency and shown to be more accurate than those of DECHEMA and of equal or better accuracy to those of MOSCED. A mean deviation of 14% is achieved with respect to experiemental data on activity coefficients at infinite dilution.

KW - Activity

KW - Gibbs energy

KW - Vapor-liquid equilibrium

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U2 - 10.1080/00319109608030701

DO - 10.1080/00319109608030701

M3 - Article

AN - SCOPUS:0029717554

SN - 0031-9104

VL - 32

SP - 1

EP - 24

JO - Physics and Chemistry of Liquids

JF - Physics and Chemistry of Liquids

IS - 1

ER -

Prediction of activity coefficients at infinite dilution by using the weighted volatility function

Abstract

Keywords

ASJC Scopus subject areas

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