Volume 17, Issue 5
Analytic Structure of the SCFT Energy Functional of Multicomponent Block Copolymers

Kai Jiang, Weiquan Xu & Pingwen Zhang

Commun. Comput. Phys., 17 (2015), pp. 1360-1387.

Published online: 2018-04

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  • Abstract

This paper concerns the analytic structure of the self-consistent field theory (SCFT) energy functional of multicomponent block copolymer systems which contain more than two chemically distinct blocks. The SCFT has enjoyed considered success and wide usage in investigation of the complex phase behavior of block copolymers. It is well-known that the physical solutions of the SCFT equations are saddle points, however, the analytic structure of the SCFT energy functional has received little attention over the years. A recent work by Fredrickson and collaborators [see the monograph by Fredrickson, The Equilibrium Theory of Inhomogeneous Polymers, (2006), pp. 203–209] has analysed the mathematical structure of the field energy functional for polymeric systems, and clarified the index-1 saddle point nature of the problem caused by the incompressible constraint. In this paper, our goals are to draw further attention to multicomponent block copolymers utilizing the Hubbard-Stratonovich transformation used by Fredrickson and co-workers. We firstly show that the saddle point character of the SCFT energy functional of multicomponent block copolymer systems may be high index, not only produced by the incompressible constraint, but also by the Flory-Huggins interaction parameters. Our analysis will be beneficial to many theoretical studies, such as the nucleation theory of ordered phases, the mesoscopic dynamics. As an application, we utilize the discovery to develop the gradient-based iterative schemes to solve the SCFT equations, and illustrate its performance through several numerical experiments taking ABC star triblock copolymers as an example.

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@Article{CiCP-17-1360, author = {}, title = {Analytic Structure of the SCFT Energy Functional of Multicomponent Block Copolymers}, journal = {Communications in Computational Physics}, year = {2018}, volume = {17}, number = {5}, pages = {1360--1387}, abstract = {

This paper concerns the analytic structure of the self-consistent field theory (SCFT) energy functional of multicomponent block copolymer systems which contain more than two chemically distinct blocks. The SCFT has enjoyed considered success and wide usage in investigation of the complex phase behavior of block copolymers. It is well-known that the physical solutions of the SCFT equations are saddle points, however, the analytic structure of the SCFT energy functional has received little attention over the years. A recent work by Fredrickson and collaborators [see the monograph by Fredrickson, The Equilibrium Theory of Inhomogeneous Polymers, (2006), pp. 203–209] has analysed the mathematical structure of the field energy functional for polymeric systems, and clarified the index-1 saddle point nature of the problem caused by the incompressible constraint. In this paper, our goals are to draw further attention to multicomponent block copolymers utilizing the Hubbard-Stratonovich transformation used by Fredrickson and co-workers. We firstly show that the saddle point character of the SCFT energy functional of multicomponent block copolymer systems may be high index, not only produced by the incompressible constraint, but also by the Flory-Huggins interaction parameters. Our analysis will be beneficial to many theoretical studies, such as the nucleation theory of ordered phases, the mesoscopic dynamics. As an application, we utilize the discovery to develop the gradient-based iterative schemes to solve the SCFT equations, and illustrate its performance through several numerical experiments taking ABC star triblock copolymers as an example.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.281113.271114a}, url = {http://global-sci.org/intro/article_detail/cicp/11015.html} }
TY - JOUR T1 - Analytic Structure of the SCFT Energy Functional of Multicomponent Block Copolymers JO - Communications in Computational Physics VL - 5 SP - 1360 EP - 1387 PY - 2018 DA - 2018/04 SN - 17 DO - http://doi.org/10.4208/cicp.281113.271114a UR - https://global-sci.org/intro/article_detail/cicp/11015.html KW - AB -

This paper concerns the analytic structure of the self-consistent field theory (SCFT) energy functional of multicomponent block copolymer systems which contain more than two chemically distinct blocks. The SCFT has enjoyed considered success and wide usage in investigation of the complex phase behavior of block copolymers. It is well-known that the physical solutions of the SCFT equations are saddle points, however, the analytic structure of the SCFT energy functional has received little attention over the years. A recent work by Fredrickson and collaborators [see the monograph by Fredrickson, The Equilibrium Theory of Inhomogeneous Polymers, (2006), pp. 203–209] has analysed the mathematical structure of the field energy functional for polymeric systems, and clarified the index-1 saddle point nature of the problem caused by the incompressible constraint. In this paper, our goals are to draw further attention to multicomponent block copolymers utilizing the Hubbard-Stratonovich transformation used by Fredrickson and co-workers. We firstly show that the saddle point character of the SCFT energy functional of multicomponent block copolymer systems may be high index, not only produced by the incompressible constraint, but also by the Flory-Huggins interaction parameters. Our analysis will be beneficial to many theoretical studies, such as the nucleation theory of ordered phases, the mesoscopic dynamics. As an application, we utilize the discovery to develop the gradient-based iterative schemes to solve the SCFT equations, and illustrate its performance through several numerical experiments taking ABC star triblock copolymers as an example.

Kai Jiang, Weiquan Xu & Pingwen Zhang. (2020). Analytic Structure of the SCFT Energy Functional of Multicomponent Block Copolymers. Communications in Computational Physics. 17 (5). 1360-1387. doi:10.4208/cicp.281113.271114a
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