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  • Title: Density-functional theory and Monte Carlo simulation for the surface structure and correlation functions of freely jointed Lennard-Jones polymeric fluids.
    Author: Li Z, Cao D, Wu J.
    Journal: J Chem Phys; 2005 May 01; 122(17):174708. PubMed ID: 15910061.
    Abstract:
    We present a nonlocal density-functional theory of polymeric fluids consisting of freely jointed Lennard-Jones chains with explicit consideration of the segment size, van der Waals attraction, and structural correlations due to chain connectivity. The excess Helmholtz energy functional is derived from a modified fundamental measure theory for the short-ranged repulsion and the first-order thermodynamic perturbation theory for chain connectivity. The contribution of the long-ranged attraction to the Helmholtz energy functional is taken into account using a quadratic density expansion with the direct correlation function obtained from the first-order mean-spherical approximation. The numerical performance of the density-functional theory is compared well with the simulation results from this work as well as those from the literature for the segment-level density profiles and correlation functions of Lennard-Jones chains in slit pores, near isolated nanoparticles, or in bulk.
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