Damasceno Daniela A, Hue Keat Yung, Miranda Caetano R, Müller Erich A
Department of Mechatronics and Mechanical Systems Engineering, Polytechnic School, University of São Paulo, Av. Professor Mello Moraes, 2231, São Paulo 05508-030, SP, Brazil.
Department of Chemical Engineering, South Kensington Campus, Imperial College London, London SW7 2AZ, UK.
Nanomaterials (Basel). 2025 Jan 27;15(3):200. doi: 10.3390/nano15030200.
Advanced nanocomposite membranes incorporate nanomaterials within a polymer matrix to augment the mechanical strength of the resultant product. Characterizing these membranes through molecular modeling necessitates specialized approaches to accurately capture the length scales, time scales, and structural complexities inherent in polymers. To address these requirements, an efficient simulation protocol is proposed, utilizing coarse-grained (CG) molecular dynamics simulations to examine the mechanical properties of polyethylene/single-walled carbon nanotube (PE/SWCNT) composites. This methodology integrates CG potentials derived from the statistical associating fluid theory (SAFT-γ Mie) equation of state and a modified Tersoff potential as a model for SWCNTs. A qualitative correspondence with benchmark classical all-atom models, as well as available experimental data, is observed, alongside enhanced computational efficiency. Employing this CG model, the focus is directed at exploring the mechanical properties of PE/SWCNT composites under both tensile and compressive loading conditions. The investigation covered the influence of SWCNT size, dispersion, and weight fraction. The findings indicate that although SWCNTs enhance the mechanical strength of PE, the extent of enhancement marginally depends on the dispersion, filler size, and weight fraction. Fracture strengths may be elevated by 20% with a minor incorporation of SWCNTs. Under compression, the incorporation of SWCNTs into the composites results in a transformation from brittle to tough materials. These insights contribute to the optimization of PE/SWCNT composites, emphasizing the importance of considering multiple factors to fine-tune the desired mechanical performance.
先进的纳米复合膜在聚合物基体中加入纳米材料，以增强最终产品的机械强度。通过分子建模对这些膜进行表征需要采用专门的方法，以准确捕捉聚合物固有的长度尺度、时间尺度和结构复杂性。为满足这些要求，提出了一种高效的模拟方案，利用粗粒度（CG）分子动力学模拟来研究聚乙烯/单壁碳纳米管（PE/SWCNT）复合材料的力学性能。该方法整合了源自统计缔合流体理论（SAFT-γ Mie）状态方程的CG势和作为SWCNT模型的修正Tersoff势。观察到与基准经典全原子模型以及现有实验数据的定性对应关系，同时提高了计算效率。采用该CG模型，重点研究了PE/SWCNT复合材料在拉伸和压缩载荷条件下的力学性能。研究涵盖了SWCNT尺寸、分散性和重量分数的影响。研究结果表明，虽然SWCNT增强了PE的机械强度，但增强程度在一定程度上取决于分散性、填料尺寸和重量分数。少量加入SWCNT可使断裂强度提高20%。在压缩状态下，将SWCNT加入复合材料会导致材料从脆性转变为韧性。这些见解有助于优化PE/SWCNT复合材料，强调了考虑多种因素以微调所需机械性能的重要性。
