Pirsa: 13120009 - Monte Carlo Field-Theoretic Simulations Applied to Block Copolymer Melts


Mark Matsen

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Monte Carlo field-theoretic simulations (MC-FTS) are performed on melts of symmetric diblock copolymer for invariant polymerization indexes extending down to experimentally relevant values of N=104. 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 short-wavelength fluctuations cause an ultraviolet (UV) divergence in three dimensions, this is readily compensated for with the use of an effective Flory-Huggins interaction parameter, ce. The resulting S(k) matches the predictions of renormalized one-loop (ROL) calculations over the full range of ceN and N 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 N and the shift in (ceN)ODT follows the predicted N-1/3 scaling over our range of N.
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