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Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surface

机译：聚丙烯酸钠聚合物与方解石表面相互作用的分子模型研究

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摘要

The interactions between calcite pigment and sodium polyacrylate dispersing agent, widely used in papermaking as paper coating components, were investigated using classical force field and quantum chemical approaches. The objective was to understand interactions between the calcite surface and sodium polyacrylate polymer at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree-Fock method was also used to obtain detailed information about the sodium polyacrylate polymer structure. The effect of water molecules (moisture) on the interactions was also examined. Calculations showed that molecular weight, branching and the orientation of sodium polyacrylate polymers influence the interactions between the calcite surface and the polymer. The force field applied, and also water molecules, were found to have an impact on all systems studied. Ab initio Hartree-Fock calculations indicated that there are two types of coordination between sodium atoms and carboxylate groups of the sodium polyacrylate polymer, inter- and intra-carboxylate group coordination. In addition, ab initio Hartree-Fock calculations of the structure of the sodium polyacrylate polymer produced important information regarding interactions between the polymers and carboxylated styrene-butadiene latex particles.
机译：使用经典力场和量子化学方法研究了方解石颜料与聚丙烯酸钠分散剂之间的相互作用，该分散剂广泛用于造纸中作为纸张涂料成分。目的是通过分子动力学模拟了解方解石表面与聚丙烯酸钠聚合物在300 K下的相互作用。还使用量子力学从头算起的Hartree-Fock方法来获得有关聚丙烯酸钠聚合物结构的详细信息。还检查了水分子（水分）对相互作用的影响。计算表明聚丙烯酸钠聚合物的分子量，支化度和取向会影响方解石表面与聚合物之间的相互作用。发现施加的力场以及水分子对所有研究的系统都有影响。从头开始的Hartree-Fock计算表明，聚丙烯酸钠聚合物的钠原子与羧酸根基团之间存在两种配位类型，即羧酸根基团和内部羧酸根基团。此外，从头算起，聚丙烯酸钠聚合物结构的Hartree-Fock计算产生了有关该聚合物与羧化苯乙烯-丁二烯胶乳颗粒之间相互作用的重要信息。

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  • 来源
    《Applied Surface Science》 |2013年第1期|43-52|共10页
  • 作者

    A. Ylikantola; J. Linnanto; J.Knuutinen; A.Oravilahti; M.Toivakka;

  • 作者单位

    University of Jyvaeskylae, Department of Chemistry, P.O. Box 35, University of Jyvaeskylae, Fl-40014, Finland;

    University of Jyvaeskylae, Department of Chemistry, P.O. Box 35, University of Jyvaeskylae, Fl-40014, Finland ,University of Tartu, Institute of Physics, Riia 142, EE-51014 Tartu, Estonia;

    University of Jyvaeskylae, Department of Chemistry, P.O. Box 35, University of Jyvaeskylae, Fl-40014, Finland;

    University of Jyvaeskylae, Department of Chemistry, P.O. Box 35, University of Jyvaeskylae, Fl-40014, Finland;

    Abo Akademi University, Laboratory of Paper Coating and Converting and Center for Functional Materials, Fl-20500 Turku/Abo, Finland;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Molecular modeling; Force field method; Calcite surface; Sodium polyacrylate polymer; Adsorption;

    机译：分子建模;力场法;方解石表面聚丙烯酸钠聚合物;吸附性;

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