Nanoscale modelling of mechanical properties of asphalt–aggregate interface under tensile loading
Nanoscale modelling of mechanical properties of asphalt–aggregate interface under tensile loading
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DOI：
10.1080/10298436.2010.488733
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发表时间：
2010-05
影响因子：
3.8
通讯作者：
Yang Lu;Linbing Wang
中科院分区：
文献类型：
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作者：
Yang Lu;Linbing Wang
本文用原子模型方法研究了石英结构的弹性常数、沥青-岩石界面的拉伸应力-应变状态和粘结破坏行为。用分子力学方法计算了石英的体弹性常数，如刚度矩阵、剪切模量、杨氏模量和泊松比。采用分子动力学（MD）模拟方法模拟沥青-岩石界面在单轴拉伸作用下的变形和破坏行为。提出了沥青-石英界面结构的密度、位置和厚度三维模型。界面原子的轨迹可视化表示在模拟中的属性，该属性的沥青-岩石界面在纳米尺度下的单轴拉伸。界面脱粘特性或粘接失效的大规模MD模拟技术实现。分析了界面层在拉伸载荷作用下的应力应变关系。结果表明，石英结构在原子尺度上表现出高度的各向异性弹性性质，沥青-石英界面系统的抗拉强度受沥青-岩石界面层应力状态的控制。在冻结环境温度和低应变速率下，沥青-岩石界面粘结破坏表现为韧性破坏。
This paper presents an investigation on the elastic constants of a quartz structure, tensile stress–strain state and adhesion failure behaviour of asphalt–rock interfaces by using an atomistic modelling method. A molecular mechanics method is applied to calculate the quartz bulk elastic constants, e.g. stiffness matrix, shear modulus, Young's modulus and Poisson's ratio. Molecular dynamics (MD) simulations are employed to model the deformation and failure behaviour of asphalt–rock interfaces when subject to uniaxial tension. A 3D asphalt–quartz interface structure model is proposed in terms of density, position and thickness. The interfacial atom trajectories are visualised to represent the properties in simulations that characterise those of the asphalt–rock interface under uniaxial tension at nanoscale. Interfacial debonding characteristics or the adhesive failure are implemented with a large-scale MD simulation technology. The stress–strain relation of the interface layer under tensile loading is analysed in this study. It is found that highly anisotropic elastic properties of a quartz structure will appear from atomistic scale and tensile strength of the asphalt–quartz interface system is controlled by the stress state at the asphalt–rock interface layer. Asphalt–rock interface adhesive failure appears to be ductile at freezing environmental temperature and low strain rate.