[1]苏曼曼,张洪亮,张永平,等.SBS与沥青相容性及力学性能的分子动力学模拟[J].长安大学学报(自然科学版),2017,37(03):24-32.
　SU Man-man,ZHANG Hong-liang,ZHANG Yong-ping,et al.Miscibility and mechanical properties of SBS and asphalt blends based on molecular dynamics simulation[J].Journal of Chang’an University (Natural Science Edition),2017,37(03):24-32.
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SBS与沥青相容性及力学性能的分子动力学模拟()
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长安大学学报（自然科学版）[ISSN:1006-6977/CN:61-1281/TN]

卷:
第37卷
期数:
2017年03期
页码:
24-32
栏目:
道路工程
出版日期:
2017-05-31

文章信息/Info

Title:
Miscibility and mechanical properties of SBS and asphalt blends based on molecular dynamics simulation
作者:
苏曼曼; 张洪亮; 张永平; 张增平
1. 长安大学 特殊地区公路工程教育部重点实验室，陕西 西安 710064；2. 杭州市公路管理局，浙江 杭州 310004
Author(s):
SU Man-man;  ZHANG Hong-liang;  ZHANG Yong-ping;  ZHANG Zeng-ping
1. Key Laboratory for Special Area Highway Engineering of Ministry of Education, Chang’an University, Xi’an 710064, Shaanxi, China; 2. Hangzhou Highway Administration, Hangzhou 310004, Zhejiang, China
关键词:
道路工程; 分子动力学; 沥青; SBS; 相容性; 力学性能
Keywords:
road engineering;  molecular dynamics;  asphalt;  SBS;  miscibility;  mechanical property
分类号:
U416.01
文献标志码:
A
摘要:
为了更深入了解SBS与沥青之间的相容性，以及SBS对沥青力学性能的改善效果，采用分子动力学模拟方法从分子层面上对SBS与沥青共混体系进行研究。选取沥青质、树脂和油分代表性化合物分子，采用材料工厂（Materials Studio, MS）软件组建沥青分子模型，同时根据SBS嵌段聚合物单体构建SBS分子模型，然后对沥青体系、SBS体系及二者共混体系分别进行100 ℃、120 ℃、140 ℃、160 ℃和180 ℃下的分子动力学模拟，计算各体系的溶解度参数、非键接相互作用能、范德华相互作用能、静电相互作用能，然后对沥青体系及SBS与沥青共混体系进行力学性能参数（包括弹性模量、体积模量和剪切模量）的分子动力学模拟计算。研究结果表明：随着温度的升高，沥青的溶解度参数越来越大，SBS体系溶解度参数则随温度的升高先增大后减小；SBS分子与沥青分子之间的非键接相互作用能和范德华相互作用能随温度的升高先增大后减小再增大，静电相互作用能随温度的升高先增大后减小；模拟温度为140 ℃时，沥青与SBS的溶解度参数差异最小，各相互作用能最大，二者结构最稳定；SBS与沥青共混体系的弹性模量、体积模量和剪切模量分别比基质沥青体系约提高了12%、27%和26%。
Abstract:
In order to understand the miscibility between SBS and asphalt, and the effect of SBS on mechanical properties of asphalt deeply, molecular dynamics simulation technique was used to study SBS and asphalt blends from molecular level. Representative molecules of asphalt components including asphltene, resin and oil were chosen, and asphalt molecular model was established by MS (Materials Studio) software. According to SBS block polymer monomer, SBS molecular model was built. Then the miscibility parameter, the no-bound interaction energy, Van der Waals interaction energy and electrostatic interaction energy were calculated based on the molecular dynamics simulation of asphalt system, SBS system and the two blends at different temperatures of 100 ℃, 120 ℃, 140 ℃, 160 ℃ and 180 ℃. Molecular dynamics simulation of mechanical property parameters including elastic modulus, bulk modulus and shear modulus of asphalt system and SBS modified asphalt system were calculated. The results show that the miscibility of asphalt increases with the rise of temperature, while the miscibility of SBS increases first and then decreases as temperature rises. The no-bound interaction energy and Van der Waals interaction energy of SBS molecules and asphalt molecules increase first then decrease, and then increase again as temperature rises. The electrostatic interaction energy of SBS and asphalt system increases first and then decreases as temperature rises. At the temperature of 140 ℃, miscibility of SBS and asphalt have the minimum gap and the interaction energies run up to the peak values, which means at this temperature, SBS and asphalt blends has the most stable structure. Compared to asphalt system, the elastic modulus, bulk modulus and shear modulus of SBS and asphalt blends increase 12%, 27% and 26% respectively.

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更新日期/Last Update: 2017-06-06