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Title: Exponential time differencing methods with Chebyshev collocation for polymers confined by interacting surfaces

We present a fast and accurate numerical method for the self-consistent field theory calculations of confined polymer systems. It introduces an exponential time differencing method (ETDRK4) based on Chebyshev collocation, which exhibits fourth-order accuracy in temporal domain and spectral accuracy in spatial domain, to solve the modified diffusion equations. Similar to the approach proposed by Hur et al. [Macromolecules 45, 2905 (2012)], non-periodic boundary conditions are adopted to model the confining walls with or without preferential interactions with polymer species, avoiding the use of surface field terms and the mask technique in a conventional approach. The performance of ETDRK4 is examined in comparison with the operator splitting methods with either Fourier collocation or Chebyshev collocation. Numerical experiments show that our exponential time differencing method is more efficient than the operator splitting methods in high accuracy calculations. This method has been applied to diblock copolymers confined by two parallel flat surfaces.
Authors:
;  [1]
  1. State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai (China)
Publication Date:
OSTI Identifier:
22420111
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; BOUNDARY CONDITIONS; COPOLYMERS; DIFFUSION EQUATIONS; INTERACTIONS; SELF-CONSISTENT FIELD; SURFACES