Density functional theory for inhomogeneous polymer systems. I. Numerical methods
2002; American Institute of Physics; Volume: 117; Issue: 22 Linguagem: Inglês
10.1063/1.1518685
ISSN1520-9032
AutoresAmalie L. Frischknecht, Jeffrey D. Weinhold, Andrew G. Salinger, John G. Curro, Laura J. Douglas Frink, John D. McCoy,
Tópico(s)Polymer crystallization and properties
ResumoWe present a new real space Newton-based computational approach to computing the properties of inhomogeneous polymer systems with density functional theory (DFT). The DFT is made computationally efficient by modeling the polymers as freely jointed chains and obtaining direct correlation functions from polymer reference interaction site model calculations. The code we present can solve the DFT equations in up to three dimensions using a parallel implementation. In addition we describe our implementation of an arc-length continuation algorithm, which allows us to explore the phase space of possible solutions to the DFT equations. These numerical tools are applied in this paper to hard chains near hard walls and briefly to block copolymer systems. The method is shown to be accurate and efficient. Arc-length continuation calculations of the diblock copolymer systems illustrate the care required to obtain a complete understanding of the structures that may be found with this polymer-DFT approach.
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