化工进展 ›› 2018, Vol. 37 ›› Issue (09): 3547-3554.DOI: 10.16085/j.issn.1000-6613.2017-0162

• 材料科学与技术 • 上一篇    下一篇

SiO2/聚丙烯酰胺核壳结构复合材料的分子动力学模拟

戴姗姗1, 寇子敏1, 刘艳1, 赵晓文2   

  1. 1 西南石油大学化学化工学院, 四川 成都 610500;
    2 四川大学高分子研究所, 高分子材料工程国家重点实验室, 四川 成都 610065
  • 收稿日期:2017-01-24 修回日期:2018-05-25 出版日期:2018-09-05 发布日期:2018-09-05
  • 通讯作者: 戴姗姗(1982-),女,博士,主要研究方向为复合高分子材料。
  • 作者简介:戴姗姗(1982-),女,博士,主要研究方向为复合高分子材料。E-mail:ashanscu@163.com。
  • 基金资助:
    国家自然科学基金(51304163)及博士后科学基金(2014M562507XB)项目。

Molecular dynamics simulation of SiO2/PAM composites with a core-shell structure

DAI Shanshan1, KOU Zimin1, LIU Yan1, ZHAO Xiaowen2   

  1. 1 College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, Sichuan, China;
    2 State Key Laboratory of Polymer Materials Engineering, Polymer Research Institute of Sichuan University, Chengdu 610065, Sichuan, China
  • Received:2017-01-24 Revised:2018-05-25 Online:2018-09-05 Published:2018-09-05

摘要: 为了研究交联剂用量及温度对SiO2/聚丙烯酰胺(PAM)复合材料力学性能和SiO2和聚丙烯酰胺(PAM)相互作用的影响,首先利用Materials Studio软件构建NN'-亚甲基双丙烯酰胺(MBA)用量不同的SiO2/PAM复合材料模型,接着利用分子动力学(MD)模拟计算了复合材料的力学性能、无机相与有机相的相互作用能和聚合物链的均方位移。结果表明,聚合物的交联显著提高了复合材料的力学性能,该复合材料均有良好的延展性,适当地交联聚合物可以改善复合材料的延展性,适当地升温可以增强复合材料的韧性;适当地交联和升温可以增强无机相及有机相之间的相互作用。复合材料中无机相与有机相之间的静电能是相互作用能的主要组成部分。相互作用能越强,复合材料的模量越大;复合材料中聚合物链的流动性由相互作用及聚合物网络结构共同决定,温度是影响其流动性的主要因素。

关键词: 复合材料, 分子动力学模拟, 力学性能, 相互作用能

Abstract: In this study, the SiO2/Polyacrylamide (PAM) composite with a core-shell structure is designed to prepare a functional material, where SiO2 provides the rigidity, stiffness and strength, while the PAM provides the flexibility and elasticity. These excellent properties mentioned above make the resulting composite to be able to enter, expand, shut off and be removed from deep layers of oilfields. A methodology to create the SiO2 grafted by the crosslinked PAM has been developed.The interaction energies (Einter) of the SiO2 and PAM and the mean square displacements (MSD) of PAM have been calculated by molecular dynamics (MD) simulation to study the effects of the number of crosslinkers N, N'-methylenebisacrylamide (MBA) and temperature on the mechanical properties of the SiO2/PAM composites, and the interactions between SiO2 and PAM, the mobility of PAM, and the mechanical properties of the composites. The results show that the electrostatic energy is the key component of the interaction energy and the Einter can be enhanced by the addition of appropriate amount of MBA and the increase of the temperature. The mobility of the PAM is decided by the interaction between SiO2 and PAM, its network structure and the temperature. The temperature is the key factor influencing the mobility of the PAM. The mechanical properties of the composite are improved by the crosslinking of the PAM and appropriately increasing of the number of MBA. The malleability of the composite can be improved by the moderate crosslinking of the PAM and the toughness of the composite can be improved by the proper increase of the temperature, while both measures can enhance the interactions between the SiO2 nanoparticles and PAM. The stronger the interaction energy, the bigger the modulus of the composite.

Key words: composites, molecular dynamics simulation, mechanical properties, interaction energies

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