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

doi:10.16085/j.issn.1000-6613.2017-0162

Abstract

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 (E_inter) 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 E_inter 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

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N，N'-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

CLC Number:

O631.2

DAI Shanshan, KOU Zimin, LIU Yan, ZHAO Xiaowen. Molecular dynamics simulation of SiO₂/PAM composites with a core-shell structure[J]. Chemical Industry and Engineering Progress, 2018, 37(09): 3547-3554.

戴姗姗, 寇子敏, 刘艳, 赵晓文. SiO₂/聚丙烯酰胺核壳结构复合材料的分子动力学模拟[J]. 化工进展, 2018, 37(09): 3547-3554.

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

SiO₂/聚丙烯酰胺核壳结构复合材料的分子动力学模拟

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