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Issue 16, 2013
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The role of the deformational entropy in the miscibility of polymer blends investigated using a hybrid statistical mechanics and molecular dynamics model

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Abstract

To fully understand the thermodynamic nature of polymer blends and accurately predict their miscibility on a microscopic level, a hybrid model employing both statistical mechanics and molecular dynamics techniques was developed to effectively predict the total free energy of mixing. The statistical mechanics principles were used to derive an expression for the deformational entropy of the chains in the polymeric blends that could be evaluated from molecular dynamics trajectories. Evaluation of the entropy loss due to the deformation of the polymer chains in the case of coiling as a result of the repulsive interactions between the blend components or in the case of swelling due to the attractive interactions between the polymeric segments predicted a negative value for the deformational entropy resulting in a decrease in the overall entropy change upon mixing. Molecular dynamics methods were then used to evaluate the enthalpy of mixing, entropy of mixing, the loss in entropy due to the deformation of the polymeric chains upon mixing and the total free energy change for a series of polar and non-polar, poly(glycolic acid), PGA, polymer blends.

Graphical abstract: The role of the deformational entropy in the miscibility of polymer blends investigated using a hybrid statistical mechanics and molecular dynamics model

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Article information


Submitted
15 Dec 2012
Accepted
25 Feb 2013
First published
25 Feb 2013

Phys. Chem. Chem. Phys., 2013,15, 5982-5991
Article type
Paper

The role of the deformational entropy in the miscibility of polymer blends investigated using a hybrid statistical mechanics and molecular dynamics model

T. M. Madkour, S. A. Salem and S. A. Miller, Phys. Chem. Chem. Phys., 2013, 15, 5982
DOI: 10.1039/C3CP44536D

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