Prediction of PVT properties of polymer melts with a new group-contribution equation of state

Yoshiyuki Sato, Hajime Hashiguchi, Shigeki Takishima, Hirokatsu Masuoka

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22 Citations (Scopus)

Abstract

A new group-contribution modified cell model equation of state (GCMCM EOS) has been developed to predict pressure-volume-temperature (PVT) properties of polymer melts. The equation uses monomer group contributions to estimate the characteristic parameters in the modified cell model (MCM EOS) proposed by Dee and Walsh [G.T. Dee, D.J. Walsh, Macromolecules 21 (1988) 811-817] for polymer molecules. Three molecular parameters per group were determined for 20 different groups. Average prediction error of specific volumes was 0.67% for 32 homopolymers and 1.01% for 20 copolymers and blend polymers over a wide range of temperature (277-671 K) and pressure (0.1-200 MPa). The average prediction error of PVT by GCMCM EOS was less than half of that by Parekh and Danner [V.S. Parekh, R.P. Danner, J. Polym. Sci., Part B 33 (1995) 395-402]. Furthermore, if one specific volume datum at atmospheric pressure is used, the average prediction error of PVT by GCMCM EOS could be reduced to 0.27% for the homopolymers and 0.34% for the copolymers and blend polymers.

Original languageEnglish
Pages (from-to)427-440
Number of pages14
JournalFluid Phase Equilibria
Volume144
Issue number1-2
Publication statusPublished - 1998 Dec 1

Keywords

  • Equation of state
  • Group contribution
  • PVT
  • Polymer
  • Prediction

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Sato, Y., Hashiguchi, H., Takishima, S., & Masuoka, H. (1998). Prediction of PVT properties of polymer melts with a new group-contribution equation of state. Fluid Phase Equilibria, 144(1-2), 427-440.