A novel multiscale method for the prediction of the volumetric and gas solubility behavior of high-T g polyimides

M. Minelli, M.G. De Angelis, D. Hofmann

Research output: Contribution to journalArticlepeer-review


A multiscale method for the evaluation of the fluid solubility in glassy polymers with high glass transition temperature T g is presented and applied to the case of two polyimides, Ultem and Kapton. The method adopts Molecular Dynamics (MD) to simulate the polymer pressure-volume-temperature (pVT) behavior at temperatures above T g not experimentally accessible. Such values are used to obtain the polymer parameters for the Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT) Equation of State (EoS) required to calculate the gas solubility in the polymers below T g with the Non Equilibrium PC-SAFT model. The MD-simulated polymer density values agree with the experimental and simulated data available, and the solubility calculated with the Non Equilibrium model represents correctly the experimental values for CH 4, N 2, O 2 and CO 2 sorption in Ultem, and the CO 2 and SO 2 solubility in Kapton at different temperatures. The approach can be applied to other high-T g glassy polymers. © 2012 Elsevier B.V.
Original languageEnglish
Pages (from-to)87-96
Number of pages10
JournalFluid phase equilibria
Publication statusPublished - 2012


  • Equation of state
  • Experimental values
  • Gas solubility
  • Glassy polymers
  • High-T
  • Multi-scale simulation method
  • Multiscale method
  • Non equilibrium
  • Nonequilibrium model
  • Perturbed-chain statistical associating fluid theories
  • Polymer densities
  • Pressure-volume-temperature behaviors
  • Simulated data
  • Carbon dioxide
  • Computer simulation
  • Equations of state of gases
  • Molecular dynamics
  • Polyimides
  • Solubility
  • Sorption
  • Sulfur dioxide
  • Polymers


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