碳纳米管-沥青纳米复合材料中的多尺度界面相互作用：对沥青路面材料的影响,ACS Applied Nano Materials

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碳纳米管-沥青纳米复合材料中的多尺度界面相互作用：对沥青路面材料的影响
ACS Applied Nano Materials ( IF 5.3 ) Pub Date : 2023-05-03 , DOI: 10.1021/acsanm.3c00856
Caihua Yu ₁ , Qilin Yang ₂

Affiliation

碳纳米管（CNT）-沥青纳米复合材料被认为是下一代路面材料；然而，CNT与沥青在界面处的相互作用以及性能增强的机制尚不清楚，这限制了CNT-沥青纳米复合材料的应用。本研究以碳纳米管为代表的一维纳米材料，通过密度泛函理论（DFT）、分子动力学模拟、原子力显微镜（AFM）、凝胶渗透等手段研究碳纳米管与沥青分子的界面多尺度相互作用机制色谱 (GPC)、傅里叶变换红外光谱 (FTIR) 和性能评估。已经表明，CNT 和沥青基底在原子尺度上非常相容，这主要是由于 π-π 堆叠、机械纠缠、和范德华力。界面能垒为 −2.63 (kcal/mol)/Å²和剪切屏障为 52.70 MPa，沥青质和芳烃对界面应力传递的贡献最大。该研究为有针对性地调整性能提供了理论基础，并为 CNT-沥青纳米复合材料在高速公路上的应用奠定了基础。

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Multiscale Interfacial Interactions in Carbon Nanotube–Asphalt Nanocomposites: Implications for Asphalt Pavement Materials

Carbon nanotube (CNT)–asphalt nanocomposites are considered to be the next generation of pavement materials; however, the interaction between CNT and asphalt at the interface and the mechanisms of property enhancement are not well understood, which limits the application of CNT–asphalt nanocomposites. In this study, CNT is used as a representative of one-dimensional nanomaterials, and the interfacial multiscale interaction mechanism between CNT and asphalt molecules is investigated by density functional theory (DFT), molecular dynamics simulation, atomic force microscopy (AFM), gelation permeation chromatography (GPC), Fourier transform infrared spectroscopy (FTIR), and performance evaluation. It has been shown that CNT and asphalt substrates are very compatible at the atomic scale, mainly due to π–π stacking, mechanical entanglement, and van der Waals forces. The interfacial energy barrier is −2.63 (kcal/mol)/Å² and the shear barriers are 52.70 MPa, with asphaltene and aromatic making the greatest contribution to interfacial stress transfer. This research provides a theoretical basis for the targeted tuning of properties and establishes the basis for CNT–asphalt nanocomposites for highway applications.

更新日期：2023-05-03

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