Equation of state and liquid-vapor equilibria of one- And two-Yukawa hard-sphere chain fluids: Theory and simulation

Yurij V. Kalyuzhnyi; Clare McCabe; Eric Whitebay; Peter T. Cummings

doi:10.1063/1.1798054

Equation of state and liquid-vapor equilibria of one- And two-Yukawa hard-sphere chain fluids: Theory and simulation

Yurij V. Kalyuzhnyi^*, Clare McCabe, Eric Whitebay, Peter T. Cummings

^*Corresponding author for this work

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

20 Citations (Scopus)

Abstract

The accuracy of several theories for the thermodynamic properties of hard-sphere Yukawa chain fluids, was studied. The polymer mean spherical approximation (PMSA), the dimer version of thermodynamic perturbation theory (TPTD), and the statistical associating fluid theory for potentials of variable attractive range (SAFT-VR), were considered. The predictions from these theories were compared with Monte Carlo simulation data for pressure volume temperature and phase behavior of one- and two-Yukawa chain fluids of different length. It was found that the PMSA and TPTD produced more accurate predictions, with PMSA being slightly more accurate.

Original language	English
Pages (from-to)	8128-8137
Number of pages	10
Journal	The Journal of Chemical Physics
Volume	121
Issue number	16
DOIs	https://doi.org/10.1063/1.1798054
Publication status	Published - 22 Oct 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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abstract = "The accuracy of several theories for the thermodynamic properties of hard-sphere Yukawa chain fluids, was studied. The polymer mean spherical approximation (PMSA), the dimer version of thermodynamic perturbation theory (TPTD), and the statistical associating fluid theory for potentials of variable attractive range (SAFT-VR), were considered. The predictions from these theories were compared with Monte Carlo simulation data for pressure volume temperature and phase behavior of one- and two-Yukawa chain fluids of different length. It was found that the PMSA and TPTD produced more accurate predictions, with PMSA being slightly more accurate.",

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AU - Whitebay, Eric

AU - Cummings, Peter T.

PY - 2004/10/22

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AB - The accuracy of several theories for the thermodynamic properties of hard-sphere Yukawa chain fluids, was studied. The polymer mean spherical approximation (PMSA), the dimer version of thermodynamic perturbation theory (TPTD), and the statistical associating fluid theory for potentials of variable attractive range (SAFT-VR), were considered. The predictions from these theories were compared with Monte Carlo simulation data for pressure volume temperature and phase behavior of one- and two-Yukawa chain fluids of different length. It was found that the PMSA and TPTD produced more accurate predictions, with PMSA being slightly more accurate.

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JF - The Journal of Chemical Physics

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ER -

Equation of state and liquid-vapor equilibria of one- And two-Yukawa hard-sphere chain fluids: Theory and simulation

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