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Monte Carlo field-theoretic simulations for melts of symmetric diblock copolymer

Stasiak, P. and Matsen, M. W. (2013) Monte Carlo field-theoretic simulations for melts of symmetric diblock copolymer. Macromolecules, 46 (19). pp. 8037-8045. ISSN 0024-9297

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To link to this item DOI: 10.1021/ma401687j

Abstract/Summary

Monte Carlo field-theoretic simulations (MCFTS) are performed on melts of symmetric diblock copolymer for invariant polymerization indexes extending down to experimentally relevant values of N̅ ∼ 10^4. The simulations are performed with a fluctuating composition field, W_−(r), and a pressure field, W_+(r), that follows the saddle-point approximation. Our study focuses on the disordered-state structure function, S(k), and the order−disorder transition (ODT). Although shortwavelength fluctuations cause an ultraviolet (UV) divergence in three dimensions, this is readily compensated for with the use of an effective Flory−Huggins interaction parameter, χ_e. The resulting S(k) matches the predictions of renormalized one-loop (ROL) calculations over the full range of χ_eN and N̅ examined in our study, and agrees well with Fredrickson−Helfand (F−H) theory near the ODT. Consistent with the F−H theory, the ODT is discontinuous for finite N̅ and the shift in (χ_eN)_ODT follows the predicted N̅^−1/3 scaling over our range of N̅.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Science > School of Mathematical, Physical and Computational Sciences > Department of Mathematics and Statistics
ID Code:35388
Publisher:American Chemical Society

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