This feature article is addressed to a broad community of polymer scientists, both theoreticians and experimentalists. We present several examples of our dissipative particle dynamics (DPD) simulations of selfand co-assembling polyelectrolyte systems to illustrate the power of DPD. In the first part, we briefly outline basic principles of DPD. Special emphasis is placed on the incorporation of explicit electrostatic forces into DPD, on their calibration with respect to the soft repulsion forces and on the use of DPD for studying the self-assembly of electrically charged polymer systems. At present, the method with explicit electrostatics is being used in a number of studies of the behavior of single polyelectrolyte chains, their interaction with other components of the system, etc. However, in DPD studies of self-assembly, which require high numbers of chains, only a few research groups use explicit electrostatics. Most studies of polyelectrolyte self-assembly are based on the “implicit solvent ionic strength” approach, which completely ignores the long-range character of electrostatic interactions, because their evaluation complicates and considerably slows down the DPD simulation runs. We aim at the analysis of the impact of explicit electrostatics on simulation results.

这篇专题文章针对的是广大聚合物科学家，包括理论家和实验家。我们介绍了自我和共组装聚电解质系统的耗散粒子动力学（DPD）模拟的几个示例，以说明DPD的功能。在第一部分中，我们简要概述了DPD的基本原理。特别强调的是将明显的静电力结合到DPD中，对它们的软排斥力进行校准以及将DPD用于研究带电聚合物系统的自组装。目前，在大量研究单个聚电解质链的行为，它们与系统其他组件的相互作用等方面，正使用具有显式静电的方法。但是，在DPD自组装研究中，由于需要大量的链，只有少数研究小组使用显式静电。多数关于聚电解质自组装的研究都是基于“隐式溶剂离子强度”方法，该方法完全忽略了静电相互作用的长期特性，因为它们的评估复杂且大大降低了DPD模拟运行的速度。我们旨在分析显式静电对仿真结果的影响。