基于分子尺度的沥青材料设计  

Molecular-scale Design of Asphalt Materials

作　　者：周新星[1] 吴少鹏[2] 张翛[1] 刘全涛[2] 徐松 王帅[1] ZHOU Xinxing;WU Shaopeng;ZHANG Xiao;LIU Quantao;XU Song;WANG Shuai(Key Laboratory of Highway Construction and Maintenance in Loess Region,Shanxi Transportation Research Institute,Taiyuan 030006;State Key Laboratory of Silicate Materials for Architectures,Wuhan University of Technology,Wuhan 430070;College of Civil Engineering,Fuzhou University,Fuzhou 350103)

机构地区：[1]山西省交通科学研究院黄土地区公路建设与养护技术交通行业重点实验室,太原030006 [2]武汉理工大学硅酸盐建筑材料国家重点实验室,武汉430070 [3]福州大学土木工程学院,福州350103

出　　处：《材料导报》2018年第3期483-495,共13页Materials Reports

基　　金：国家自然科学基金(51308329);山西省重点研发基金-国际合作项目(201603D421027);山西省交通运输厅科技项目(2017-1-16)

摘　　要：基于分子尺度的沥青材料设计是指利用多尺度分子模拟预测沥青材料的性能,指导制备符合高性能要求的沥青材料。分子尺度的设计方法主要有量子力学方法、蒙特卡洛方法和分子动力学方法。总结了沥青质模型、沥青模型、量子力学和分子模拟在沥青材料性能预测和设计中的应用,重点介绍了改性沥青材料常用物理力学性质的模拟计算方法及相关研究成果。The cardinal issue of molecular-scale design of asphalt materials is the properties prediction via multi-scaled molecular simulation which consequently provide guidance for developing modified asphalt with certain performance.Main methodologies of the molecular-scale design include quantum-mechanical methods,Monte Carlo methods,and molecular dynamics simulations.This review provides a conclusion on the material design,asphaltene models,bitumen models,and the application of quantum mechanics and molecular simulation.It focuses on simulation and calculation methods for the commonly used physical and mechanical properties of modified asphalt materials,and the relevant researches.

关 键 词：分子尺度 沥青 材料设计 分子模型 性能预测 

分 类 号：TU528.42[建筑科学—建筑技术科学]