材料科学与工程学报2024，Vol.42Issue(4)：624-632,9.DOI:10.14136/j.cnki.issn1673-2812.2024.04.012
融雪剂对沥青分子平衡稳定性和黏附性影响的动力学模拟
Kinetic Simulation of Snow Melting Agents on Equilibrium Stability and Adhesion of Asphalt Molecules
摘要
Abstract
To study the effect of the snow melting agent solution on the equilibrium stability and adhesion of the asphalt molecular structure,molecular dynamics was employed to build a model of the diffusion of each snow melting agent solution inside the asphalt molecule and an asphalt-solution-aggregate oxide interface model,and the free volume fraction of the simulated system was calculated to characterize the impact of the invasion of the snow melting agent solution on the equilibrium stability of the asphalt molecular structure.The effect of the snow melting agent on the adhesion of asphalt was quantified with the relative concentration distribution and adhesion energy.The results show that the equilibrium conditions are met with the temperature and the energy of 12 four-component asphalt molecular models developed by molecular dynamics simulation.The equilibrium stability of asphalt molecular structure is decreased by the snow melting agent solution.To describe the impact of snow melting agents on the adhesion between asphalt and aggregate,the adhesion energy ratios (ER) in the presence and absence of solution were introduced,and thus the effect of the snow melting agents on the adhesion of asphalt-aggregate was characterized.The most noticeable effect is caused by NaCl,followed by the acetates,and the influence of NaNO2 is minimal.With less of an impact on the distribution of aromatics on the aggregate surface,the invasion of the snow melting agent solution can weaken the high concentration distribution of asphaltene and resin on the aggregate surface and make it simpler for saturates to gather farther away from the surface.关键词
融雪剂/沥青/分子动力学/分子结构平衡稳定性/黏附能Key words
Snow melting agent/Asphalt/Molecular dynamics/Molecular structure balance stability/Adhesion energy分类
交通工程引用本文复制引用
张倩,王鹏淘,常开朗,唐翠仁,戚红星..融雪剂对沥青分子平衡稳定性和黏附性影响的动力学模拟[J].材料科学与工程学报,2024,42(4):624-632,9.基金项目
陕西省交通运输厅交通科技项目(23-25R) （23-25R）
衢州市科技计划资助项目(2019K39) （2019K39）
浙江省公路与运输管理中心科技计划项目(2019H01) （2019H01）
陕西省自然科学基础研究计划项目(2024JC-YBMS-281) （2024JC-YBMS-281）
中铁第五勘察设计院集团有限公司2023年科技项目(T5Y2023-C50) （T5Y2023-C50）
