分子间力
沥青
材料科学
分子动力学
还原(数学)
拉伤
复合材料
量子
机械
分子
化学物理
计算化学
物理
化学
数学
医学
几何学
量子力学
内科学
作者
Zhiyu Han,Peiliang Cong
标识
DOI:10.1016/j.conbuildmat.2023.131497
摘要
Mechanical mechanisms of asphalt responding to the uniaxial tension were investigated utilizing molecular dynamics simulations and quantum mechanics calculations. The simulated mechanical responses of asphalt coincide with the experimental trends. Fundamentally, the evolution of intermolecular interaction dominates the mechanical response of asphalt, where temperatures set the initial condition and strain rates primarily affect the reduction resistance. Moreover, the energy escaping from a three-dimensional potential well, during the relative movement between molecules, can be used to describe the intermolecular interaction reduction tendency. Temperatures limit the reduction magnitude by adjusting intermolecular distances, then strain rates change the escaping time-consumption and pathways. However, the entire escaping procedure is influenced by the accumulation of molecular reorientations. Consequently, a condensed alignment of asphalt polar components indicates enhancements of mechanical performance.
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