Sappl Lisa, Likos Christos N, Zöttl Andreas
Faculty of Physics, University of Vienna, Boltzmanngasse 5, Vienna 1090, Vienna, Austria.
J Chem Phys. 2023 Sep 21;159(11). doi: 10.1063/5.0165191.
The simulation of polymer solutions often requires the development of methods that accurately include hydrodynamic interactions. Resolution on the atomistic scale is too computationally expensive to cover mesoscopic time and length scales on which the interesting polymer phenomena are observed. Therefore, coarse-graining methods have to be applied. In this work, the solvent is simulated using the well-established multi-particle collision dynamics scheme, and for the polymer, different coarse-graining methods are employed and compared against the monomer resolved Kremer-Grest model by their resulting diffusion coefficients. This research builds on previous work [Ruiz-Franco et al., J. Chem. Phys. 151, 074902 (2019)], in which star polymers and linear chains in a solvent were simulated and two different coarse-graining methods were developed, in order to increase computational efficiency. The present work extends this approach to ring polymers and seeks to refine one of the authors' proposed model: the penetrable soft colloid model. It was found that both proposed models are not well suited to ring polymers; however, the introduction of a factor to the PSC model delivers satisfying results for the diffusion behavior by regulating the interaction intensity with the solvent.
聚合物溶液的模拟通常需要开发能够精确包含流体动力学相互作用的方法。原子尺度的分辨率计算成本过高，无法涵盖观察到有趣聚合物现象的介观时间和长度尺度。因此，必须应用粗粒化方法。在这项工作中，使用成熟的多粒子碰撞动力学方案对溶剂进行模拟，对于聚合物，采用不同的粗粒化方法，并通过所得扩散系数与单体解析的Kremer-Grest模型进行比较。本研究基于之前的工作[Ruiz-Franco等人，《化学物理杂志》151, 074902 (2019)]，其中对溶剂中的星形聚合物和线性链进行了模拟，并开发了两种不同的粗粒化方法，以提高计算效率。目前的工作将这种方法扩展到环状聚合物，并试图改进作者提出的模型之一：可穿透软胶体模型。结果发现，这两种提出的模型都不太适合环状聚合物；然而，通过调节与溶剂的相互作用强度，在PSC模型中引入一个因子可以为扩散行为提供令人满意的结果。
