Next Article in Journal
Modification of Spherical Polyelectrolyte Brushes by Layer-by-Layer Self-Assembly as Observed by Small Angle X-ray Scattering
Next Article in Special Issue
Modelling and Validation of Synthesis of Poly Lactic Acid Using an Alternative Energy Source through a Continuous Reactive Extrusion Process
Previous Article in Journal
Analysis and Testing of Bisphenol A—Free Bio-Based Tannin Epoxy-Acrylic Adhesives
Previous Article in Special Issue
Decorating Nanoparticle Surface for Targeted Drug Delivery: Opportunities and Challenges
Article Menu

Export Article

Open AccessArticle
Polymers 2016, 8(4), 121;

Density Functional Theory of Polymer Structure and Conformations

State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China
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)
Full-Text   |   PDF [1832 KB, uploaded 15 April 2016]   |  


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

Figure 1

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).

Share & Cite This Article

MDPI and ACS Style

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

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Polymers EISSN 2073-4360 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top