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Characterization of the Flory-Huggins interaction parameter of polymer thermodynamics

Flory-Huggins theory is the main basis of polymer solution and blend thermodynamics. A key piece of this theory is a parameter quantifying the enthalpic interactions between the components; however, experiments have revealed that this parameter is not composition independent, as originally assumed. This composition dependence has been attributed by some theorists to experimental error; others have tried to explain it based on several competing hypotheses. Here, we use atomistic simulations of isotopic blends based on realistic potentials to study this parameter without making any prior hypotheses. Simulations reveal a composition dependence of this parameter that compares well with experimental data, and serve to verify theoretical relationships between the various forms of this parameter.