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The study of self-assembly in material science has received much attention due to its possibility in improving our control of structures and properties of matter1-3.But achieving target assembled structures is not an easy problem, in other words, how to inversely design the building blocks that can form predefined target structures would be helpful to fabricate materials via hierarchical self-assembly.In this work, the formation of target structure from a single heteropolymer chain is studied.Through the use of powerful simulation method (Wang-Landau Monte Carlo4-6), the low-energy structures of this chain can be investigated in depth.