Field-theoretic simulation of block copolymers at experimentally relevant molecular weights

Vorselaars, Bart and Stasiak, Pawel and Matsen, Mark W. (2015) Field-theoretic simulation of block copolymers at experimentally relevant molecular weights. Macromolecules, 48 (24). pp. 9071-9080. ISSN 0024-9297

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19886 acs macromol b02286.pdf
Reprinted with permission from Vorselaars, Bart and Stasiak, Pawel and Matsen, Mark W. (2015) Field-theoretic simulation of block copolymers at experimentally relevant molecular weights. Macromolecules, 48 (24). pp. 9071-9080. ISSN 0024-9297. Copyright (2015) American Chemical Society
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Abstract

Field-theoretic simulation (FTS) offers an efficient means of predicting the equilibrium behavior of high-molecular-weight structured polymers, provided one is able to deal with the strong ultraviolet (UV) divergence that occurs at realistic molecular weights. Here melts of lamellar-forming diblock copolymer are studied using a Monte Carlo version (MC-FTS), where the composition field fluctuates while the pressure field follows the mean-field approximation. We are able to control the UV divergence by introducing a new effective Flory–Huggins interaction parameter, χe, thereby permitting MC-FTS for molecular weights extending down to values characteristic of experiment. Results for the disordered-state structure function, the layer spacing and compressibility of the ordered lamellar phase, and the position of the order–disorder transition (ODT) show excellent agreement with recent particle-based simulation. Given the immense versatility of FTS, this opens up the opportunity for quantitative studies on a wide range of more complicated block copolymer systems.

Keywords:Diblock copolymer melts, Self-consistent field theory, Domain size, Ultraviolet divergence, NotOAChecked
Subjects:F Physical Sciences > F300 Physics
F Physical Sciences > F162 Polymer Chemistry
Divisions:College of Science > School of Mathematics and Physics
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ID Code:19886
Deposited On:23 Dec 2015 13:57

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