摘要
为了更加深入的了解SBR与沥青之间的相容性,采用分子动力学模拟的方法,构建了沥青三组分分子模型和SBR分子模型,并对其进行了优化。将优化后的分子模型在Amorphous Cell模块中进行合理的组合,构建SBR与沥青的混合模型。在不同的温度下,对沥青三组分分子模型、SBR分子模型以及SBR与沥青混合模型进行分子动力学模拟,得出各个模型的溶解度参数、沥青三组分分子模型与SBR分子模型的溶解度参数的差值,以及SBR与沥青共混体系模型中分子间的相互作用能。结果表明,当温度升高时,SBR与沥青的溶解度参数均变小,两者的溶解度参数的差值Δδ先减小后增大,在165℃达到最小值;在SBR与沥青共混体系模型中,当温度升高时,SBR与沥青共混体系的分子间相互作用能先增大后降低,在165℃时,出现最大值,此时,SBR与沥青共混体系模型的结构最稳定,SBR与沥青的相容性达到最佳状态。
To further understand the compatibility between SBR and asphalt,the three component molecular models of asphalt and SBR molecular model were constructed by means of molecular dynamics simulation.The three component molecular models and SBR molecular models of asphalt were optimized by molecular dynamics method.The optimized SBR molecular model and asphalt component molecular model are combined reasonably in the amorphous cell module to construct the mixing model of SBR and asphalt.The solubility parameters of each model,the difference between the solubility parameters of the three component molecular model and the SBR molecular model,and the interaction energy between the molecules in the SBR and asphalt blend system model were obtained.The results show that the solubility parameters of SBR and asphalt decrease with the increase of temperature,and the difference between them first decreases and then increases,reaching the minimum at 165℃;and that in the model of SBR asphalt blend system,the intermolecular interaction energy of SBR asphalt blend system first increases and then decreases with the increase of temperature,and reaches the maximum at 165℃.At this time,the structure of SBR asphalt blend system model is the most stable,and the compatibility of SBR and asphalt reaches the best state.
作者
陶志鹏
刘福明
何庆德
杨志平
张振
TAO Zhipeng;LIU Fuming;HE Qingde;YANG Zhiping;ZHANG Zhen(School of Civil and Architectural Engineering,Nanchang Institute of Technology,Nanchang 330099,China;Fuzhou Gandong Highway Design Institute,Fuzhou 344100,China)
出处
《南昌工程学院学报》
CAS
2022年第3期35-40,共6页
Journal of Nanchang Institute of Technology
基金
江西省交通厅科技计划项目(2019H0005,2020H0004)。
关键词
分子动力学
沥青
SBR
相容性
molecular dynamics
asphalt
SBR
compatibility
