Mechanical Property and Analysis of Asphalt Components Based on Molecular Dynamics Simulation
Mechanical Property and Analysis of Asphalt Components Based on Molecular Dynamics Simulation
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基于分子动力学模拟的沥青组分力学性能及分析
DOI：
10.1155/2017/1531632
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发表时间：
2017-01-01
影响因子：
3
通讯作者：
Pei, Jianzhong
中科院分区：
文献类型：
--
作者：
Li, Rui;Guo, Qiqi;Pei, Jianzhong
沥青-集料界面相互作用对沥青混合料的综合性能有着重要的影响。为了分析沥青的化学组成对沥青-集料相互作用的影响，选择平均结构C64 H52 S2代表沥青，胶体、饱和酚和沥青质代表沥青的主要组成。分别建立了三种组分的分子模型，并对不同压力下的三种沥青质-集料体系进行了分子动力学模拟。比较这三种聚合物的杨氏模量E值，沥青质的弹性模量最大，为2.80GPa，胶体的弹性模量次之，饱和酚的弹性模量最小，为0.52GPa。这一结果符合传统的理解。
The asphalt-aggregate interface interaction plays a significant role in the overall performances of asphalt mixture. In order to analyze the chemical constitution of asphalt effects on the asphalt-aggregate interaction, the average structure C64H52S2 is selected to represent the asphalt, and the colloid, saturated phenol, and asphaltene are selected to represent the major constitutions in asphalt. The molecular models are established for the three compositions, respectively, and the Molecular Dynamics (MD) simulation was conducted for the three kinds of asphaltene-aggregate system at different presses. Comparing the E value of Young modulus of these three polymers, the maximum modulus value of asphaltene was 2.80 GPa, the modulus value of colloid was secondary, and the minimum modulus of saturated phenol was 0.52 GPa. This result corresponds to conventional understanding.