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A modern approach to the solution and analysis of the Simha-Somcynsky model for the description of pressure-volume-temperature properties of polymer fluids

Authors
  • Carri, Gustavo A.1
  • 1 The University of Akron, Department of Polymer Science, College of Polymer Science and Polymer Engineering, Akron, OH, 44325-3909, USA , Akron (United States)
Type
Published Article
Journal
Chinese Journal of Polymer Science
Publisher
Chinese Chemical Society and Institute of Chemistry, CAS
Publication Date
Feb 11, 2015
Volume
33
Issue
4
Pages
523–539
Identifiers
DOI: 10.1007/s10118-015-1601-7
Source
Springer Nature
Keywords
License
Yellow

Abstract

We revisit the Simha-Somcynsky model of polymer fluids with the purpose of developing novel theoretical and computational approaches to simplify and speed up its solution as well as the fitting of experimental data, and decrease its level of mathematical complexity. We report a novel method that allows us to solve one of the two equations of the model exactly, thus putting the level of mathematical difficulty on a par with the one of other models for polymer fluids. Moreover, we describe a computational algorithm capable of fitting all five parameters of the model in an unbiased way. The results obtained reproduce literature results and fit experimental pressure-volume-temperature and solubility parameter data for three polymers very accurately. Moreover, the new techniques allow for the investigation of the model at very low temperatures. Unexpectedly, the model predicts behaviors that could be interpreted as a glass transition, as routinely observed in dilatometry and differential scanning calorimetry, and a glass phase. We compared the predicted and experimental Tg’s for cis poly(1,4-butadiene) and found an excellent quantitative agreement.

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