Wang Jiarong, Zhang Zhengqi, Tian Zhongnan
Shaanxi College of Communications Technology, Xi'an, Shaanxi, China.
Key Laboratory for Special Area Highway Engineering of Ministry of Education, Chang'an University, Xi'an, Shaanxi, China.
PLoS One. 2025 Jan 2;20(1):e0313820. doi: 10.1371/journal.pone.0313820. eCollection 2025.
The relationship between the micro technical indexes and the macro road performance of high modulus asphalt (HMA) is helpful for understanding its mechanism and performance, and promoting its application. To explore the relationship, two kinds of high modulus asphalt (HMA), LLDPE/SBS composite modified asphalt and rubber/PPA composite modified asphalt were prepared according to the HMA requirements. Secondly, Molecular models of two kinds of HMA were established through molecular dynamics (MD) simulations, and the high temperature parameters of LLDPE/SBS composite modified asphalt were obtained with the two methods, namely the micro molecular dynamics simulation and high temperature rheological test, respectively. Then, through correlation analysis and regression calculation, the estimation formula was established between the results of molecular dynamics simulation and high temperature rheological test. Finally, in order to evaluate and verify the rationality of the estimation formula, the two methods were carried out on the other HMA (rubber/PPA composite modified asphalt). The results show that the shear modulus obtained by molecular dynamics simulation has a good correlation with the high temperature rheological properties. The estimation formula based on molecular dynamics simulation can be used to estimate the high temperature shear modulus of high modulus asphalt, and the relative error is less than 7%, which means that the formula can be used to effectively predict the high temperature performance of high modulus asphalt.
高模量沥青（HMA）微观技术指标与宏观路用性能之间的关系，有助于理解其作用机理和性能，并推动其应用。为探究这种关系，按照高模量沥青的要求制备了两种高模量沥青（HMA），即线性低密度聚乙烯/苯乙烯-丁二烯-苯乙烯（LLDPE/SBS）复合改性沥青和橡胶/对苯二甲酸聚酯多元醇（PPA）复合改性沥青。其次，通过分子动力学（MD）模拟建立了两种高模量沥青的分子模型，分别采用微观分子动力学模拟和高温流变试验这两种方法获得了LLDPE/SBS复合改性沥青的高温参数。然后，通过相关性分析和回归计算，建立了分子动力学模拟结果与高温流变试验结果之间的估算公式。最后，为评估和验证该估算公式的合理性，对另一种高模量沥青（橡胶/PPA复合改性沥青）开展了这两种方法的研究。结果表明，分子动力学模拟得到的剪切模量与高温流变性能具有良好的相关性。基于分子动力学模拟的估算公式可用于估算高模量沥青的高温剪切模量，相对误差小于7%，这意味着该公式可有效预测高模量沥青的高温性能。
