Industrial & Engineering Chemistry Research, Vol.36, No.9, 3968-3973, 1997
A Group-Contribution Estimation of the Thermodynamic Properties of Polymers
A simple method is presented for the estimation of the thermodynamic properties of polymers over extended ranges of external pressure and temperature from a knowledge of the molecular structure of their repeating units. First-order and second-order groups are identified in the repeating unit which can capture even fine structural differences. A list of the most common such groups is presented along with their contributions to the scaling constants of the lattice-fluid equation-of-state model of polymers. Typical examples are given for the evaluation of these scaling constants of polymers. The accuracy of this calculation permits an estimation of the volumetric properties of polymers with an average absolute deviation from the experimental values of the order of 1%. The method may be applied to any thermodyamic property that the equation-of-state model can calculate.
Keywords:STATISTICAL THERMODYNAMICS;FLUIDS