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首页> 外文期刊>Journal of Applied Polymer Science >Effective permittivity of nanocomposites from 3D charge transport simulations
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Effective permittivity of nanocomposites from 3D charge transport simulations

机译：从3D电荷传输模拟看纳米复合材料的有效介电常数

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摘要

The effective permittivity and stored energy in nanocomposites incorporating dielectric and conducting nanofillers are computed by simulating bipolar charge injection, transport, attachment, and recombination through amorphous polymer using a self-consistent 3D particle-in-cell model with nanofillers treated as extensions to the classical electrical double layer. Effective permittivities computed using an energy conserving scheme is shown to have excellent agreement with the Lichtenecker, Bruggeman, and Maxwell-Garnett mixing rules especially at low volume fraction, low permittivity contrast, and small Clausius-Mossotti factor, and lie well within the Wiener bounds. The energy conserving scheme with Maxwell-Garnett E field interpolation combines the best of the Maxwell-Garnett and fundamental Lichtenecker rules and results in broad validity over the entire volume fraction range. Computed stored energies show monotonic increase with dielectric fillers and a peak at 25 vol % for conducting fillers, attributed to the competing effects of higher energy with increasing E field modification and lower energy with decreasing binder volume. (c) 2015 Wiley Periodicals, Inc.
机译：纳米复合材料中的有效介电常数和存储的能量是通过使用自洽的3D单元格粒子模型模拟纳米粒子通过无定形聚合物的双极性电荷注入，传输，附着和复合而计算的，纳米粒子被视为经典材料的扩展电气双层。使用节能方案计算出的有效介电常数与Lichtenecker，Bruggeman和Maxwell-Garnett混合规则具有极好的一致性，特别是在体积分数低，介电常数对比度低和Clausius-Mossotti因子小的情况下，并且很好地位于Wiener范围内。采用Maxwell-Garnett E场插值的节能方案结合了Maxwell-Garnett的优点和基本的Lichtenecker规则，在整个体积分数范围内具有广泛的有效性。计算出的储能显示出随着介电填料的单调增加，以及导电填料的25vol％峰值，这归因于较高的能量（随电场增加）和较低的能量（随粘合剂体积的减小）的竞争效应。 （c）2015年威利期刊有限公司

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