Calculating Phase Diagrams of Polymer-Clay Mixtures by Combining Density Functional and Self-Consistent Field Theory
Keyword(s):
ABSTRACTWe analyze the thermodynamics of polymer-clay mixtures within the framework of density functional theory (DFT). The interaction potential between clay particles is calculated using the self-consistent field (SCF) method and is strongly dependent on the length and density of grafted short-chain organic modifiers. By combining the DFT and SCF techniques, we determine the role of the grafted chains on the equilibrium phase behavior of the mixtures.
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2018 ◽
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