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Simulated Dilatometry and Static Deformation Prediction of Glass Transition and Mechanical Properties of Polyacetylene and Poly( para ‐phenylene vinylene)
Author(s) -
Venkatanarayanan Ramaswamy I.,
Krishnan Sitaraman,
Sreeram Arvind,
Yuya Philip A.,
Patel Nimitt G.,
Tandia Adama,
McLaughlin John B.
Publication year - 2016
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.201600006
Subject(s) - glass transition , materials science , differential scanning calorimetry , phenylene , polymer , polyacetylene , thermodynamics , atmospheric temperature range , modulus , heat capacity , dynamic mechanical analysis , composite material , polymer chemistry , physics
Thermophysical and mechanical properties of two conjugated polymers, poly( p ‐phenylene vinylene) (PPV) and polyacetylene (PA), are predicted using molecular dynamics simulations and compared with results obtained from differential scanning calorimetry, nanoindentation, and dynamic mechanical analysis experiments. Glass transition temperature ( T g ) is calculated from the changes in the slopes of the specific volume versus temperature and cohesive energy density versus temperature plots, obtained from constant pressure and constant temperature simulations (NPT ensemble). The effects of temperature on the torsion angle distributions and characteristic ratio are analyzed. PPV is found to have a T g of 416 ± 8 K. PA does not exhibit a glass transition in the temperature range of 120 to 500 K. Using the static deformation method, the values of Young's modulus are calculated to be 1.81 ± 0.34 GPa for PA and 9.20 ± 0.57 GPa for PPV at 298 K. These values are in good agreement with the experimental measurements, validating the suitability of these techniques in the prediction of the polymer properties.