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

Vorselaars, B., Stasiak, P. and Matsen, M. 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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To link to this item DOI: 10.1021/acs.macromol.5b02286

Abstract/Summary

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, $\chi_e$, 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.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Science > School of Mathematical, Physical and Computational Sciences > Department of Mathematics and Statistics
ID Code:67472
Publisher:American Chemical Society

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