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Polymers 2016, 8(4), 121; doi:10.3390/polym8040121

Density Functional Theory of Polymer Structure and Conformations

1
State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China
2
Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, Beijing 100029, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Xianqiao Wang
Received: 8 March 2016 / Revised: 26 March 2016 / Accepted: 30 March 2016 / Published: 15 April 2016
(This article belongs to the Special Issue Computational Modeling and Simulation in Polymer)
View Full-Text   |   Download PDF [1832 KB, uploaded 15 April 2016]   |  

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 (m1 = 1 100) and long (m = 100) chains, the expansion of long chains becomes unobvious once m 1 is larger than 40, which is also different to the scaling properties of ideal chain blends. View Full-Text
Keywords: density functional theory; scaling exponent; radius of gyration density functional theory; scaling exponent; radius of gyration
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Wei, Z.; Ning, N.; Zhang, L.; Tian, M.; Mi, J. Density Functional Theory of Polymer Structure and Conformations. Polymers 2016, 8, 121.

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