Abstract
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 () and long () chains, the expansion of long chains becomes unobvious once is larger than 40, which is also different to the scaling properties of ideal chain blends.
Highlights
The description of macromolecular conformations in various environments is an outstanding problem in polymer physics [1,2,3,4,5,6,7,8]
We present a density functional approach by combing the Polymer reference interaction site model (PRISM) equation, the test-particle method, and the modified interfacial statistical association fluid theory [32] to deal with actual polymer conformations, the intramolecular correlation functions
We present a density functional approach to study the microscopic conformation of polymer chains
Summary
The description of macromolecular conformations in various environments is an outstanding problem in polymer physics [1,2,3,4,5,6,7,8]. In order to characterize the intramolecular correlation function, a test-particle method has been integrated into a relatively simple DFT to calculate the local inhomogeneous density profile of the polymeric fluid in the external field of one segment fixed at the origin [31,32]. Such DFT is based on the first order thermodynamic perturbation theory for polyatomic molecules. We present a density functional approach by combing the PRISM equation, the test-particle method, and the modified interfacial statistical association fluid theory [32] to deal with actual polymer conformations, the intramolecular correlation functions.
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