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Molecular modelling of polymers, 1. Prediction of critical values of oligomethylenes
Author(s) -
Tan Ton That Minh,
Rode Bernd Michael
Publication year - 1995
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1995.040040510
Subject(s) - enthalpy of vaporization , thermodynamics , critical point (mathematics) , enthalpy , boiling point , bar (unit) , chemistry , polymer , surface tension , polyethylene , physics , mathematics , organic chemistry , mathematical analysis , meteorology
Most procedures for the estimation of critical values of oligomethylenes assume these critical values to depend only on the chain length n and/or the molecular weight M . In this work, we introduce new equations for estimating the critical values by inclusion of quantum chemical data calculated by a semiempirical SCF‐MO SCF‐MO: Self‐consistent field, molecular orbital. method (AM1). These models give a much superior prediction for the critical values such as the normal boiling point T b , critical temperature T c , critical pressure P c , critical valume V c , surface tension y b and enthalpy of vaporization Δ H vp of 18 oligomethylenes. The predictions for polyethylene (with infinite chain length) for the values of T b , T c , P c , V c , Δ H vp and y b are 1029.3 K, 1029.3 K, 1.013 bar, 15723.3 m 3 /mol, 0 KJ/mol and 0 mN/m, respectively.