Abstract Molecular dynamics simulation was carried out for Nylon 6 nanocomposites reinforced with nanocellulose with different compositions. Uniaxial deformation was carried out by applying strain providing the stress-strain behaviour of corresponding materials, from which the mechanical properties of the nanocomposites were predicted. Elastic constants were also determined by calculating the elastic stiffness matrix of the modelled systems. Density and temperature profile of the systems were investigated to resemble the experimentally prepared samples. Experimentally, tensile characteristics of nanocomposites were evaluated to validate the computational results. Nanocellulose was prepared from micro-crystalline cellulose via wet-stirred media milling optimizing different parameters. Cellulose nanoparticles were then used to reinforce nanocomposites via solution casting method. Fourier Transform Infrared (FTIR) spectroscopy confirmed the chemical composition of nylon and its nanocomposite. The mechanical analysis was performed using Universal Testing Machine (UTM) to obtain the elastic modulus and tensile strength of the materials. Scanning Electron Microscopy (SEM) gave the morphology of the nanocomposite showing the presence of dispersed nanoparticles in the polymer matrix. Dynamic Mechanical analysis (DMA) was performed to validate the glass transition temperature (Tg) derived from the simulations. Experimental results confirmed the trend featured in the simulation data, with nanocomposites having 3 wt% nanocellulose was considered as the optimum composition showcasing enhanced mechanical properties. This work proposes a simulation method to predict the mechanical behaviour of Nylon 6/nanocellulose nanocomposites, which was confirmed by reinforcing nanomilled nanocrystalline cellulose into Nylon 6 matrix and validating with tensile tests.

中文翻译：

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纳米纤维素增强尼龙6纳米复合材料力学性能的计算和实验研究

摘要 对不同成分的纳米纤维素增强尼龙6纳米复合材料进行了分子动力学模拟。通过施加应变进行单轴变形，提供相应材料的应力-应变行为，从中预测纳米复合材料的机械性能。弹性常数也通过计算建模系统的弹性刚度矩阵来确定。系统的密度和温度分布被研究为类似于实验制备的样品。通过实验，评估了纳米复合材料的拉伸特性以验证计算结果。通过优化不同参数的湿搅拌介质研磨，从微晶纤维素制备纳米纤维素。然后使用纤维素纳米粒子通过溶液浇铸方法增强纳米复合材料。傅里叶变换红外 (FTIR) 光谱证实了尼龙及其纳米复合材料的化学成分。使用万能试验机（UTM）进行力学分析，以获得材料的弹性模量和拉伸强度。扫描电子显微镜 (SEM) 给出了纳米复合材料的形态，表明聚合物基质中存在分散的纳米颗粒。进行动态机械分析 (DMA) 以验证从模拟得出的玻璃化转变温度 (Tg)。实验结果证实了模拟数据中的趋势，具有 3 wt% 纳米纤维素的纳米复合材料被认为是展示增强机械性能的最佳组合物。