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- W2137643105 abstract "Simulations of theoretically informed coarse grain models, where the interaction energy is given by a functional of the local density, are discussed in the context of polymeric melts. Two different implementations are presented by addressing two examples. The first relies on a grid-based representation of non-bonded interactions and focuses on the concept of density multiplication in block copolymer lithography. Monte Carlo simulations are used in a high-throughput manner to explore the parameter space, and to identify morphologies amenable to lithographic fabrication. In the second example, which focuses on the order-disorder transition of block copolymers, the constraints imposed by a grid are removed, thereby enabling simulations in arbitrary ensembles and direct calculation of local stresses and free energies." @default.
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- W2137643105 date "2010-01-01" @default.
- W2137643105 modified "2023-10-14" @default.
- W2137643105 title "Simulations of theoretically informed coarse grain models of polymeric systems" @default.
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- W2137643105 doi "https://doi.org/10.1039/b902283j" @default.
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