计算机模拟多嵌段高分子链在条纹图案表面上的吸附研究

Computer Simulation of Adsorption of Multi-Block Polymer Chains on the Surface of Striped Patterns

摘要: 本研究通过计算机模拟构建三维立方格点模型模拟多嵌段高分子链在条纹表面的动态吸附过程。模拟研究基于动态蒙特卡罗方法，系统分析了温度、嵌段长度和条纹宽度对吸附机制的影响。模拟研究发现，相较于均质链在异构表面，多嵌段高分子链在条纹表面的吸附行为与之存在许多差异。多嵌段高分子链以及条纹表面的特殊结构使得高分子链吸附到表面的机会受到影响，对比于均质链，多嵌段链存在更多更加复杂的构象情况，低温下多嵌段链通过选择性吸附形成“U形”和“拉链”等特殊构象，其临界吸附温度与嵌段序列及表面图案的匹配性密切相关，揭示了嵌段长度与条纹宽度的协同作用对吸附行为的非线性调控机制。

Abstract: In this study, a three-dimensional lattice point model was constructed to simulate the dynamic adsorption process of multi-block polymer chains on stripe surfaces. Based on the dynamic Monte Carlo method, the effects of temperature, block length and stripe width on the adsorption mechanism were systematically analyzed. The simulation results show that the adsorption behavior of multi-block polymer chains on stripe surface is different from that of homogeneous chains on heterogeneous surface. The special structure of the multi-block polymer chain and the striped surface affects the adsorption chance of the polymer chain to the surface. Compared with the homogeneous chain, the multi-block chain has more and more complex conformations. At low temperature, the multi-block chain forms special conformations such as “U-shape” and “zipper” through selective adsorption, and the critical adsorption temperature is closely related to the matching of block sequence and surface pattern. The nonlinear mechanism of the synergistic effect of block length and stripe width on adsorption behavior was revealed.