| 摘要: |
| 为了探索废轮胎热解炭黑（PCB）与沥青的相容特性，选取PCB外层灰分的主要组分SiO2和ZnO作为其代表，以含缺陷的石墨烯层（D-Graphene）作为炭黑表层，使用Materials Studio软件构建沥青与这些组分的界面模型.通过分子动力学研究发现：ZnO与沥青的黏附能密度最高，其次为D-Graphene，SiO2最低；D-Graphene/沥青界面的沥青分子活性极高，显示出最大的均方位移和扩散系数；ZnO对沥青各组分均表现出较强的吸附性，而SiO2与D-Graphene对沥青不同组分的吸附表现出选择性.基于模拟结果可推测，提高PCB与沥青黏附性的关键在于尽可能消除PCB中的酸性矿物灰分，并暴露其表层活性点. |
| 关键词: 改性沥青 热解炭黑 分子动力学 界面模型 相容性 |
| DOI：10.3969/j.issn.1007-9629.2024.09.004 |
| 分类号:U414 |
| 基金项目:江西省交通运输厅科技项目（2023H0025）；湖南省教育厅科学研究项目（22B0984） |
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| Molecular Dynamics Simulation of Compatibility between Pyrolysis Carbon Black and Asphalt |
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DENG Qinhao1, LI Chuangmin1,2, AI Yi1, GAN Youwei1, WU Zhanglin1
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1.School of Traffic and Transportation Engineering， Changsha University of Science and Technology， Changsha 410114， China;2.Key Laboratory of Road Structure and Material of Ministry of Transport （Changsha）， Changsha University of Science & Technology， Changsha， 410114， China
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| Abstract: |
| To investigate the adhesive properties between pyrolysis carbon black （PCB） derived from waste tires and asphalt， select SiO2 and ZnO， the main components of the outer layer ash of PCB， as their representatives，defective graphene layers （D-Graphene） were employed as the top layer for the carbon black，using Materials Studio software， interface models between asphalt and these components were constructed. Molecular dynamics （MD） studies revealed：the adhesive energy density between ZnO and asphalt was the highest， followed by D-Graphene， with SiO2 showing the least adhesive energy；asphalt molecules at the D-Graphene interface demonstrated high activity， as evidenced by their substantial mean square displacement and diffusion coefficient values；ZnO exhibits strong adsorption properties for all components of asphalt， while SiO2 and D-Graphene exhibit selectivity in adsorbing different components of asphalt. Based on the simulation results， it can be inferred that， enhancing the adhesion between PCB and asphalt hinges on minimizing the presence of acidic mineral ash and unveiling the active sites on the PCB surface. |
| Key words: modified asphalt pyrolysis carbon black molecular dynamics interface model adhesive property |
