Computing free energies of interfaces in self-assembling systems
2009 | journal article. A publication with affiliation to the University of Göttingen.
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- Authors
- Mueller, Marcus; Daoulas, Kostas Ch. ; Norizoe, Yuki
- Abstract
- Using molecular simulation of a coarse-grained model for a symmetric diblock copolymer melt, we calculate the free energy of interfaces between lamellar morphologies with different orientations. Two examples are considered: (a) a T-junction between two lamellar structures with perpendicular orientation and (b) a surface reconstruction that arises when lamella-forming diblock copolymers assemble on a stripe-patterned surface, where the pattern period is significantly larger than the lamellar spacing in the bulk. The computational scheme relies on reversibly relating the defect structure to a reference state by an external ordering field. Free energy differences are accurately obtained by using a combination of expanded-ensemble and replica-exchange Monte Carlo techniques.
- Issue Date
- 2009
- Status
- published
- Publisher
- Royal Soc Chemistry
- Journal
- Physical Chemistry Chemical Physics
- ISSN
- 1463-9076
- Sponsor
- Volkswagen foundation; DFG [Mu1674/3-2, Mu1674/9-1]