Critical constants of normal alkanes from methane to polyethylene

Tsonopoulos, Constantine

doi:10.1002/aic.690331219

Cited by 107 publications

(87 citation statements)

References 12 publications

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“…The most often used extrapolations assume that the critical density is a monotonically increasing function of the carbon number, approaching a limiting value for the very long alkanes. 52,55 In contrast to the expectations which are based on these extrapolations, the experimental data of Anselme et al 76 indicate that the critical density has a maximum for C 8 and then decreases monotonically. The experimental data of Steele ͑as reported in by Tsonopoulos and Tan 55 ͒, however, do not provide any evidence for such a maximum ͑see Fig.…”

Section: Critical Properties Of the Alkanescontrasting

confidence: 40%

“…However, as experimental data are scarce and contradictory, we had to rely on semiempirical methods to estimate the critical properties. 52 More than 40 years ago, the critical properties and the equation of state of n-alkanes were already the topic of theoretical investigations. Most of these studies were aimed at establishing empirical relationships between the critical properties and carbon number [56][57][58][59][60][61][62] based on the compilation of the available experimental data by Egloff.…”

Section: Critical Properties Of the Alkanesmentioning

confidence: 99%

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Computer simulations of vapor–liquid phase equilibria of n-alkanes

Smit

Karaborni

Siepmann

1995

The Journal of Chemical Physics

483

188

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For petrochemical applications knowledge of the critical properties of the n-alkanes is of interest even at temperatures where these molecules are thermally unstable. Computer simulations can determine the vapor-liquid coexistence curve of a large number of n-alkanes ranging from pentane ͑C 5 ͒ through octatetracontane ͑C 48 ͒. We have compared the predicted phase diagrams of various models with experimental data. Models which give nearly identical properties of liquid alkanes at standard conditions may have critical temperatures that differ by more than 100 K. A new n-alkane model has been developed by us that gives a good description of the phase behavior over a large temperature range. For modeling vapor-liquid coexistence a relatively simple united atom model was sufficient to obtain a very good agreement with experimental data; thus it appears not necessary to take the hydrogen atoms explicitly into account. The model developed in this work has been used to determine the critical properties of the long-chain alkanes for which experiments turned out to be difficult and contradictory. We found that for the long-chain alkanes ͑C 8 -C 48 ͒ the critical density decreases as a function of the carbon number. These simulations were made possible by the use of a recently developed simulation technique, which is a combination of the Gibbs-ensemble technique and the configurational-bias Monte Carlo method. Compared with the conventional Gibbs-ensemble technique, this method is several orders of magnitude more efficient for pentane and up to a hundred orders of magnitude for octatetracontane. This recent development makes it possible to perform routinely phase equilibrium calculations of complex molecules.

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Section: Critical Properties Of the Alkanescontrasting

confidence: 40%

Section: Critical Properties Of the Alkanesmentioning

confidence: 99%

Computer simulations of vapor–liquid phase equilibria of n-alkanes

Smit

Karaborni

Siepmann

1995

The Journal of Chemical Physics

483

188

View full text Add to dashboard Cite

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“…[32][33][34][35] These correlations have predicted widely different behavior, ranging from infinite critical temperature 35 to finite asymptotic critical mass density. 32,34,35 More soundly based equations such as the FOVE have been recently employed to support the idea that the critical mass density could reach an asymptotic constant value. 33 However, such an approach relies on extending the applicability of the FOVE theory to densities below which it was not meant to be used.…”

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confidence: 99%

Equation of state and critical behavior of polymer models: A quantitative comparison between Wertheim’s thermodynamic perturbation theory and computer simulations

MacDowell

Mueller

Vega

et al. 2000

The Journal of Chemical Physics

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“…For those n-alkanes for which experimental data were unavailable, correlations were used. The critical temperature was obtained from Tsonopoulos correlation [77], the critical pressure from [73] Magoulas and Tassios [78], the critical volume from Marano and Holder [79], and the Pitzer acentric factor from Han and Peng [80]. Arguments for selecting these correlations were presented elsewhere [81].…”

Section: Resultsmentioning

confidence: 99%

Corresponding-States Modeling of the Speed of Sound of Long-Chain Hydrocarbons

Queimada

Coutinho²,

Marrucho³

et al. 2006

Int J Thermophys

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Models based on the corresponding-states principle have been extensively used for several equilibrium and transport properties of different pure and mixed fluids. Some limitations, however, have been encountered with regard to its application to long chain or polar molecules. Following previous studies, where it was shown that the corresponding-states principle could be used to predict thermophysical properties such as vapor-liquid interfacial tension, vapor pressure, liquid density, viscosity, and thermal conductivity of longchain alkanes, the application of the corresponding-states principle to the estimation of speeds of sound, with a special emphasis on the less studied heavier n-alkane members, is presented. Results are compared with more than four thousand experimental data points as a function of temperature and pressure for n-alkanes ranging from ethane up to n-hexatriacontane. Average deviations are less than 2%, demonstrating the reliability of the proposed model for the estimation of speeds of sound.

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Critical constants of normal alkanes from methane to polyethylene

Cited by 107 publications

References 12 publications

Computer simulations of vapor–liquid phase equilibria of n-alkanes

Computer simulations of vapor–liquid phase equilibria of n-alkanes

Equation of state and critical behavior of polymer models: A quantitative comparison between Wertheim’s thermodynamic perturbation theory and computer simulations

Corresponding-States Modeling of the Speed of Sound of Long-Chain Hydrocarbons

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