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Numerical implementation of pseudo-spectral method in self-consistent mean field theory for discrete polymer chains
So Jung Park1, Daeseong Yong1, Yeongyoon Kim2
1Department of Physics, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, South Korea.
The Journal of Chemical Physics
|June 24, 2019
Summary
We developed a faster discrete chain self-consistent field theory (SCFT) for short polymers using the pseudospectral method. This advancement allows for the study of neutral surfaces, revealing preferences for surface-perpendicular block copolymer phases.
Area of Science:
- Polymer Physics
- Computational Materials Science
- Soft Matter Physics
Background:
- Standard self-consistent field theory (SCFT) uses Gaussian chain models, limiting its accuracy for short polymers.
- Discrete chain SCFT offers an alternative but is computationally intensive in real space.
- Previous methods lacked the ability to model neutral boundary conditions.
Purpose of the Study:
- To implement the pseudospectral method for discrete chain SCFT using the bead-spring/freely jointed chain (FJC) model.
- To accelerate the computational speed of discrete chain SCFT to match standard SCFT.
- To investigate the influence of neutral boundary conditions on block copolymer thin films.
Main Methods:
- Pseudospectral method implementation for discrete chain SCFT.
- Accurate discretization of the freely jointed chain (FJC) bond function.
- Finite-range interaction model for symmetric block copolymers in thin films.
Main Results:
- The pseudospectral method significantly accelerates discrete chain SCFT calculations.
- A neutral boundary condition was successfully incorporated into the SCFT framework.
- Symmetric block copolymers in thin films show a preference for the surface-perpendicular lamellar phase under neutral top and bottom surface conditions.
Conclusions:
- The pseudospectral method provides an efficient approach for discrete chain SCFT, suitable for short polymer modeling.
- The inclusion of neutral boundaries enables the study of novel interfacial phenomena in polymer systems.
- Neutral surfaces promote the formation of surface-perpendicular lamellar phases in block copolymer thin films.
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