Abstract Molecular dynamics was applied to develop a novel PDMS and PDMS-Ni nanocomposite model. First, the PDMS model was validated in terms of the elastic and compressive moduli using available experimental data. The model was then used as a benchmark to add Ni nanoparticles and create a PDMS-Ni conductive nanocomposite model. This model was studied under uniaxial tensile and compressive loading conditions for different Ni filler ratios and mean particle diameters. The electrical resistivity of the model was then obtained as a function of pressure and the compressive stresses. The PDMS-Ni MD model was validated via the literature and shown to successfully predict electrical resistivity variations versus compressive stresses. The results show that as the Ni filler ratio increased from 3:1 to 6:1, the drop in initial electrical resistivity of the composites occurred much faster and at lower stresses. Furthermore, as the mean Ni particle diameter size was increased from 1 nm to 5 nm, the electrical conductivity of the PDMS-Ni improved at different filler ratios. The developed PDMS-Ni MD model can be used to study the electrical and mechanical behaviors of such materials in biosensor applications. It can further be used to study the effects of adding other fillers to PDMS matrix.

中文翻译：

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聚二甲基硅氧烷-镍导电纳米复合材料机械和电性能的分子动力学研究

摘要 应用分子动力学开发了一种新型的 PDMS 和 PDMS-Ni 纳米复合材料模型。首先，使用可用的实验数据在弹性和压缩模量方面验证了 PDMS 模型。然后将该模型用作添加 Ni 纳米粒子并创建 PDMS-Ni 导电纳米复合材料模型的基准。该模型是在单轴拉伸和压缩载荷条件下针对不同的 Ni 填料比率和平均粒径进行研究的。然后获得模型的电阻率作为压力和压缩应力的函数。PDMS-Ni MD 模型通过文献进行了验证，并显示可成功预测电阻率变化与压缩应力的关系。结果表明，随着 Ni 填料比从 3:1 增加到 6:1，复合材料的初始电阻率下降速度更快，应力更低。此外，随着平均 Ni 粒径尺寸从 1 nm 增加到 5 nm，PDMS-Ni 的电导率在不同的填料比例下得到改善。开发的 PDMS-Ni MD 模型可用于研究此类材料在生物传感器应用中的电气和机械行为。它还可用于研究向 PDMS 基质中添加其他填料的效果。