Bull Robert F, Farris Alfred C K, Landau David P
Center for Simulational Physics, Department of Physics and Astronomy, The University of Georgia, Athens, Georgia 30602, USA.
Department of Physics and Astronomy, Oxford College of Emory University, Oxford, Georgia 30054, USA.
J Chem Phys. 2023 Sep 14;159(10). doi: 10.1063/5.0161406.
Synthetic multiblock copolymers are an interesting class of polymeric chains and have emerged as promising materials to mimic the function of complex biomolecules. In this work, we use Wang-Landau sampling to study sequences of multiblock (AnBn)m copolymers on the simple cubic lattice, where n represents the block length and m represents the number of blocks. We first compare to the thermodynamic and structural properties of four sequences previously studied in the continuum [W. Wang et al., J. Chem. Phys. 141, 244907 (2014)] to observe the differences that arise during the collapse process. 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 the block length, number of blocks, and, thus, overall polymer length with respect to said structural transitions. Finally, we observe how the formation and shape of a ground state core of the more strongly interacting monomer type affect the procession of structural changes that occurs as temperature increases.
合成多嵌段共聚物是一类有趣的聚合物链，已成为模仿复杂生物分子功能的有前景的材料。在这项工作中，我们使用王-朗道抽样法研究简单立方晶格上多嵌段（AnBn）m共聚物的序列，其中n代表嵌段长度，m代表嵌段数量。我们首先将其与先前在连续介质中研究的四个序列的热力学和结构性质进行比较[W. Wang等人，《化学物理杂志》141, 244907 (2014)]，以观察在塌缩过程中出现的差异。然后，我们关注晶格中温度低于线圈到球状体转变温度时发生的结构转变。此外，通过研究更多序列，我们详细阐述了嵌段长度、嵌段数量以及因此总的聚合物长度与上述结构转变之间的关系。最后，我们观察更强相互作用单体类型的基态核的形成和形状如何影响温度升高时发生的结构变化过程。
