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首页> 外文期刊>Polymer science, Series C >Dissipative particle dynamics simulations of polyelectrolyte self-assemblies. Methods with explicit electrostatics
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Dissipative particle dynamics simulations of polyelectrolyte self-assemblies. Methods with explicit electrostatics

机译：聚电解质自组装的耗散粒子动力学模拟。 明确静电方法的方法

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AbstractThis 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.
机译：<标题>抽象 ara>此功能文章被讨论为广泛的聚合物科学家，各自的科学家和实验主义者。我们介绍了我们的耗散粒子动力学（DPD）模拟的若干例子是Self硬组合的聚电解质系统的仿真，以说明DPD的功率。在第一部分，我们简要概述了DPD的基本原则。特别强调将明确的静电力结合到DPD上，在它们相对于软排斥力的校准和使用DPD来研究带电聚合物体系的自组装的校准。目前，具有显式静电方法的方法是在多个聚电解质链的行为的研究中使用，它们与系统的其他组分的相互作用等，但是，在自组装的DPD研究中，这需要大量的链条，只有一些研究组使用明确的静电。大多数对聚电解质自组装的研究基于“隐含溶剂离子强度”方法，这完全忽略了静电相互作用的远程特征，因为它们的评价使DPD仿真运行变得复杂并显着减慢。我们旨在分析显式静电物质对模拟结果的影响。

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  • 来源
    《Polymer science, Series C》 |2017年第1期|共25页
  • 作者

    Martin Lísal; Karel ?indelka; Lucie Suchá; Zuzana Limpouchová; Karel Procházka;

  • 作者单位

    Laboratory of Chemistry and Physics of Aerosols Institute of Chemical Process Fundamentals of the CAS;

    Department of Physical and Macromolecular Chemistry Faculty of Science Charles University in Prague;

    Department of Physical and Macromolecular Chemistry Faculty of Science Charles University in Prague;

    Department of Physical and Macromolecular Chemistry Faculty of Science Charles University in Prague;

    Department of Physical and Macromolecular Chemistry Faculty of Science Charles University in Prague;

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  • 正文语种 eng
  • 中图分类 有机化学;
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