Density functional approach for modeling CO2 pressurized polymer thin films in equilibrium.

Manish Talreja, Isamu Kusaka, David L Tomasko

Index: J. Chem. Phys. 130(8) , 084902, (2009)

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Abstract

We have used polymer density functional theory to analyze the equilibrium density profiles and interfacial properties of thin films of polymer in the presence of CO(2). Surface tension, surface excess adsorption of CO(2) on polymer surface, and width of the interface are discussed. We have shown the changes in these properties in the presence of CO(2) and with increasing film thickness and their inverse linear relationship with increasing chain length. One of our important findings is the evidence of segregation of end segments toward the interface. We have introduced a new method of representing this phenomenon by means of Delta profiles that show increase in segregation owing to the presence of CO(2) and with increasing chain length. We also make predictions for the octacosane-CO(2) binary system near the critical point of CO(2). Our results indicate qualitative trends that are comparable to the similar experimental and simulation studies.