Density Functional Theory of Polymer Structure and Conformations

We present a density functional approach to quantitatively evaluate the microscopic conformations of polymer chains with consideration of the effects of chain stiffness, polymer concentration, and short chain molecules. For polystyrene (PS), poly(ethylene oxide) (PEO), and poly(methyl methacrylate) (PMMA) melts with low-polymerization degree, as chain length increases, they display different stretching ratios and show non-universal scaling exponents due to their different chain stiffnesses. In good solvent, increase of PS concentration induces the decline of gyration radius. For PS blends containing short (m(1) = 1 - 100) and long (m = 100) chains, the expansion of long chains becomes unobvious once m1 is larger than 40, which is also different to the scaling properties of ideal chain blends.