基于分子动力学的胶粉改性沥青中胶粉与沥青相容性研究

Compatibility of Rubber Powder and Asphalt in Rubber Powder Modified Asphalt by Molecular Dynamics

为了研究胶粉改性沥青中胶粉与沥青之间的相容性,采用Materials Studio分子模拟软件,构建了沥青四组分代表分子模型与橡胶代表分子模型;同时以四组分分析试验为基础,构建了沥青分子组,在不同温度下对沥青分子组模型和橡胶代表分子模型进行了分子动力学计算,得到了两者的溶解度参数和分子势能.结果表明:沥青体系溶解度参数随着温度的升高逐渐减小;在160℃下沥青溶解度参数与橡胶代表分子——丁苯橡胶(SBR)溶解度参数差值达到最小,沥青与橡胶分子之间的势能达到最大,表明在160℃下沥青与胶粉达到最佳相状态;胶粉改性沥青整体相容稳定.

In order to study the compatibility between the rubber powder and the asphalt in the rubber powder modified asphalt,the four component representative molecular model of asphalt and the representative molecular model of rubber were constructed by Materials Studio.The asphalt molecular group was constructed based on the four component analysis experiment.The solubility parameters and molecular potential energy at different temperatures were obtained by molecular dynamics calculation of the asphalt molecular group model and rubber representative molecular model at different temperatures.The results show that the solubility parameters of asphalt system decreases with the increase of the temperature;the differences of solubility parameter between the asphalt group molecular and the rubber representative molecular-styrene-butadiene rubber(SBR)are on the minimum,but the potential energy between the asphalt group molecular and the rubber molecule reaches the maximum,indicating that the asphalt and the rubber powder achieves the best phase state at 160℃,therefore rubber powder modified asphalt achieves the best compatibility and stability.