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Dissipative particle dynamics and molecular dynamics simulations on mesoscale structure and proton conduction in a SPEEK/PVDF-g-PSSA membrane

机译：Speek / PVDF-G-PSSA膜中Mescle结构和质子传导的耗散粒子动力学和分子动力学模拟

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摘要

The proton exchange membrane fuel cell (PEMFC) is an innovative technology for the realization of next-generation power sources, in which a polymer or blend membrane is used to separate the fuel from the oxidant and to transport protons. Although a variety of membranes have been synthesized and characterized by both experimental and molecular simulation methods in the past few decades, the underlying microscopic molecular mechanism is still unclear. In this article, a blend membrane composed of SPEEK and PVDF is investigated by dissipative particle dynamics (DPD) and molecular dynamics (MD) simulation methods. The results show that the blend of SPEEK and PVDF has preferable compatibility as the sulfonation degree is about 50%, and the compatibility is improved further by adding 10% PSSA grafting additive. For both 90/10 and 80/20 blending proportions, SPEEK and PVDF-g-PSSA mixed fairly well, and a proton exchange channel network is observed. What's more, as the PVDF-g-PSSA content increases from 5% to 20%, the hydrophilic clusters, which consist of sulfonate groups, water molecules and hydronium ions, are formed and aggregate inside the SPEEK membrane. In addition, the transport properties and proton conductivities of the blend membrane are also significantly improved by the increase of the content of PVDF-g-PSSA.
机译：质子交换膜燃料电池（PEMFC）是为实现下一代的电源，其中聚合物或共混物膜用于将燃料从氧化剂和运输质子分离的创新技术。虽然各种膜已经被合成和表征在过去的几十年实验和分子模拟的方法，底层的微观的分子机制尚不清楚。在本文中，磺化聚醚醚酮和聚偏氟乙烯构成的共混物膜通过耗散粒子动力学（DPD）和分子动力学（MD）模拟方法的影响。结果表明，磺化聚醚醚酮和聚偏氟乙烯的共混物具有优选的兼容性作为磺化度为约50％，并且相容性通过加入10％PSSA接枝添加剂进一步改善。对于这两种90/10 80/20共混比例，磺化聚醚醚酮和PVDF-G-PSSA混合得相当好，并且观察到质子交换信道的网络。更重要的是，如从5％PVDF-G-PSSA含量增加至20％，亲水性的簇，其由磺酸酯基，水分子和水合氢离子，形成和磺化聚醚醚酮膜的内部聚集体。此外，传输特性和共混膜的质子传导率也显著由PVDF-G-PSSA的含量的增加提高。

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  • 来源
    《RSC Advances》 |2017年第63期|共9页
  • 作者

    Ma Yue; Wang Yuxiang; Deng Xuejian; Zhou Guanggang; Khalid Sha; Sun Xiaoliang; Sun Wei; Zhou Qiong; Lu Guiwu;

  • 作者单位

    China Univ Petr Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr Coll Sci Beijing 102249 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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