NDLI: Field-Theoretic Simulations for Block Copolymer Melts Using the Partial Saddle-Point Approximation

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Field-Theoretic Simulations for Block Copolymer Melts Using the Partial Saddle-Point Approximation

Content Provider	MDPI
Author	Matsen, Mark Beardsley, Thomas
Copyright Year	2021
Abstract	Field-theoretic simulations (FTS) provide an efficient technique for investigating fluctuation effects in block copolymer melts with numerous advantages over traditional particle-based simulations. For systems involving two components (i.e., A and B), the field-based Hamiltonian, $H_{f} [W_{-}, W_{+}]$ , depends on a composition field, $W_{-} (r)$ , that controls the segregation of the unlike components and a pressure field, $W_{+} (r)$ , that enforces incompressibility. This review introduces researchers to a promising variant of FTS, in which $W_{-} (r)$ fluctuates while $W_{+} (r)$ tracks its mean-field value. The method is described in detail for melts of AB diblock copolymer, covering its theoretical foundation through to its numerical implementation. We then illustrate its application for neat AB diblock copolymer melts, as well as ternary blends of AB diblock copolymer with its A- and B-type parent homopolymers. The review concludes by discussing the future outlook. To help researchers adopt the method, open-source code is provided that can be run on either central processing units (CPUs) or graphics processing units (GPUs).
Starting Page	2437
e-ISSN	20734360
DOI	10.3390/polym13152437
Journal	Polymers
Issue Number	15
Volume Number	13
Language	English
Publisher	MDPI
Publisher Date	2021-07-24
Access Restriction	Open
Subject Keyword	Polymers Polymer Science Block Copolymer Melts Field-theoretic Simulations Molecular Self-assembly Phase Diagrams Order-disorder Transitions Gyroid Phase Fddd Phase Bicontinuous Microemulsion
Content Type	Text
Resource Type	Article

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