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Influence of Cohesive Energy on the Thermodynamic Properties of a Model Glass-Forming Polymer Melt
Published
Author(s)
Jack F. Douglas, Wensheng Xu, Karl Freed
Abstract
We systematically investigate the thermodynamic and dynamic properties of a model glass-forming (GF) polymer melt by molecular dynamics simulation over a wide range of pressures (P) and temperatures (T). We first analyze the density, thermal expansion coefficient, compressibility (estimated from the static structure factor), and structural relaxation time τ (determined from the self-intermediate scattering function). We then determine the characteristic temperatures and fragility of glass-formation as a function of P. All characteristic temperatures of glass-formation increase with P in our non-associating polymer melt, while the fragility of glass-formation decreases with P. These trends accord with common experimental observations for non-associating fluids and predictions from the generalized entropy theory (GET). We further show that all our simulation data for τ as a function of P can be described by a universal scaling function that formally extends the Vogel-Fulcher-Tamman equation to variable P. This universal scaling again accords with experiment and the GET predictions.
Citation
The Journal of Chemical Physics
Pub Type
Journals
Keywords
pressure, glass-formation, dynamic heterogeneity, string model, generalized entropy theory
Douglas, J.
, Xu, W.
and Freed, K.
(2016),
Influence of Cohesive Energy on the Thermodynamic Properties of a Model Glass-Forming Polymer Melt, The Journal of Chemical Physics
(Accessed April 25, 2024)