Scholarlink

<p>Polyvinylpyrrolidone (PVP) is a commonly used hydrophilic polymer for a wide range of applications. In this study, we investigated the origins of the excellent hydrophilicity of PVP using molecular dynamics (MD) simulations. Hydrations around the side chains of the vinylpyrrolidone (VP) analog pentamers and self-associations between the VP analog pentamers were evaluated in an aqueous solution. Consequently, an <i>N</i>-vinyl-2-pyrrolidone (2VP) pentamer, which is a constituent fragment of PVP, was surrounded by a highly robust hydration layer owing to a N–C = O bond in the side chain of the 2VP pentamer. The self-association between the 2VP pentamers was suppressed compared with that between several types of VP analog pentamers. Thus, the 2VP pentamer achieved dramatically high dispersion in a binary mixture with water molecules. In addition to the robust hydration around the side chains, the excellent hydrophilicity of PVP was ascribed to the high-level suppression of the self-association between the molecular chains. These specific properties of PVP originate from the well-defined chemical structure of the 2VP side chain.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Origins of polyvinylpyrrolidone hydrophilicity: Its well-defined chemical structure

  • 期刊论文

  • 发表日期：

    2026年3月12日

查看全文
  • Ryo Nagumo,
  • Shunsuke Kawashima,
  • Dai Katae,
  • Kenta Yamamoto,
  • Shuichi Iwata

摘要

Polyvinylpyrrolidone (PVP) is a commonly used hydrophilic polymer for a wide range of applications. In this study, we investigated the origins of the excellent hydrophilicity of PVP using molecular dynamics (MD) simulations. Hydrations around the side chains of the vinylpyrrolidone (VP) analog pentamers and self-associations between the VP analog pentamers were evaluated in an aqueous solution. Consequently, an N-vinyl-2-pyrrolidone (2VP) pentamer, which is a constituent fragment of PVP, was surrounded by a highly robust hydration layer owing to a N–C = O bond in the side chain of the 2VP pentamer. The self-association between the 2VP pentamers was suppressed compared with that between several types of VP analog pentamers. Thus, the 2VP pentamer achieved dramatically high dispersion in a binary mixture with water molecules. In addition to the robust hydration around the side chains, the excellent hydrophilicity of PVP was ascribed to the high-level suppression of the self-association between the molecular chains. These specific properties of PVP originate from the well-defined chemical structure of the 2VP side chain.