Wang-Landau Sampling of Lattice Multiblock Copolymers

Synthetic multiblock copolymers are an interesting class of polymeric chains and have emerged as promising materials to mimic the function of complex biomolecules [1, 2]. In this work, we use Wang-Landau sampling [3] to study sequences of multiblock A_nB_n copolymers in the rigid lattice. We first compare the thermodynamic and structural properties of sequences studied in the continuum to study the differences that arise during the collapse process [4]. We then focus on the structural transitions that occur at temperatures below the coil-to-globule transition in the lattice. Moreover, by studying additional sequences, we detail the relationship between block length, number of blocks, and thus overall polymer length with respect to said structural transitions. Lastly, we observe how the formation and shape of a ground state core of the more strongly interacting monomer type affects the procession of structural changes that occurs as temperature increases.

[1] V. P. Beyer, J. Kim, and C. R. Becer. Polym. Chem. 11, 1271 (2020)

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[3] F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001)

[4] W. Wang, P. Zhao, X. Yang, and Z-Y. Lu, J. Chem. Phys. 141, 244907 (2014)