Monte Carlo phase diagram of symmetric diblock copolymer in selective solvent
Wołoszczuk S.1, Banaszak M.1, Knychała P.1, Radosz M.2
- 1Institute of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznan, Poland
- 2Soft Materials Laboratory, Department of Chemical and Petroleum Engineering, University of Wyoming, Laramie, WY 82071-3295, United States
Macromolecules, 41 (15), pp.5945-5951, 2008
DOI:: 10.1021/ma0718346
Abstract:
With a lattice Monte Carlo method, we investigate 16-16 symmetric diblock in selective solvent, A-b-B/A, at 10 volume fractions from 1.0 to 0.1, and for each volume fraction, we perform simulations at up to 54 temperatures, using simulation boxes of different sizes. We report temperature dependencies for a number of quantities such as energy, specific heat, and mean-squared end-to-end distances and construct a phase diagram using the thermodynamic and structural quantities as well as snapshots of the selected configurations. The simulated phase diagram is compared with the experimental data of Lodge and co-workers for nearly symmetric poly(styrene-b-isoprene) mixed with dimethyl phthalate. © 2008 American Chemical Society.
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