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Accelerating self-consistent field theory of block polymers in a variable unit cell
Akash Arora1, David C Morse1, Frank S Bates1
1Department of Chemical Engineering and Materials Science, University of Minnesota-Twin Cities, Minneapolis, Minnesota 55455, USA.
The Journal of Chemical Physics
|July 3, 2017
Summary
We enhanced self-consistent field theory (SCFT) calculations for block polymers by improving an Anderson-mixing iteration scheme. This boosts computational efficiency for studying polymer phase behavior.
Area of Science:
- Polymer Science
- Computational Chemistry
- Materials Science
Background:
- Self-consistent field theory (SCFT) is a key method for analyzing block polymer equilibrium phase behavior.
- Existing SCFT computational schemes can be inefficient for complex systems.
Purpose of the Study:
- To enhance the computational efficiency of SCFT for block polymers.
- To develop an improved Anderson-mixing iteration scheme for solving nonlinear SCFT equations.
Main Methods:
- Extended an existing Anderson-mixing iteration scheme.
- Simultaneously optimized unit-cell dimensions within the SCFT framework.
- Applied the improved scheme to solve nonlinear SCFT equations.
Main Results:
- Achieved substantial increases in computational efficiency compared to previous methods.
- Successfully integrated unit-cell dimension optimization with SCFT equation solving.
- Demonstrated a more efficient approach for block polymer phase behavior analysis.
Conclusions:
- The enhanced Anderson-mixing scheme offers a significant computational advantage for SCFT.
- This improvement facilitates more extensive studies of block polymer equilibrium phases.
- The optimized scheme is valuable for advancing polymer science research.
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