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首页> 外文期刊>Nanotechnology >Mechanical behavior and interphase structure in a silica-polystyrene nanocomposite under uniaxial deformation
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Mechanical behavior and interphase structure in a silica-polystyrene nanocomposite under uniaxial deformation

机译：二氧化硅-聚苯乙烯纳米复合材料单轴变形下的力学行为和相结构

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摘要

The mechanical behavior of polystyrene and a silica-polystyrene nanocomposite under uniaxial elongation has been studied using a coarse-grained molecular dynamics technique. The Youngs modulus, the Poisson ratio and the stress-strain curve of polystyrene have been computed for a range of temperatures, below and above the glass transition temperature. The predicted temperature dependence of the Youngs modulus of polystyrene is compared to experimental data and predictions from atomistic simulations. The observed mechanical behavior of the nanocomposite is related to the local structure of the polymer matrix around the nanoparticles. Local segmental orientational and structural parameters of the deforming matrix have been calculated as a function of distance from nanoparticles surface. A thorough analysis of these parameters reveals that the segments close to the silica nanoparticles surface are stiffer than those in the bulk. The thickness of the nanoparticle-matrix interphase layer is estimated. The Youngs modulus of the nanocomposite has been obtained for several nanoparticle volume fractions. The addition of nanoparticles results in an enhanced Youngs modulus. A linear relation describes adequately the dependence of Youngs modulus on the nanoparticle volume fraction.
机译：使用粗粒度分子动力学技术研究了聚苯乙烯和二氧化硅-聚苯乙烯纳米复合材料在单轴伸长下的力学行为。已经计算出在低于和高于玻璃化转变温度的温度范围内的聚苯乙烯的杨氏模量，泊松比和应力-应变曲线。将聚苯乙烯的杨氏模量的预测温度依赖性与实验数据和来自原子模拟的预测进行比较。观察到的纳米复合材料的机械行为与纳米颗粒周围的聚合物基质的局部结构有关。已经计算了变形基质的局部节段取向和结构参数，作为与纳米颗粒表面的距离的函数。对这些参数的透彻分析显示，靠近二氧化硅纳米颗粒表面的链段比整体中的链段更硬。估计纳米颗粒-基质间相层的厚度。对于几个纳米颗粒体积分数，已经获得了纳米复合材料的杨氏模量。纳米颗粒的添加导致杨氏模量提高。线性关系充分描述了杨氏模量对纳米颗粒体积分数的依赖性。

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