基于分子动力学的SBS/SBR复合改性沥青老化机理研究

IF 3.6 4区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Hu Shao, Jianya Tang, Wenzheng He, Shuang Huang, Tengjiang Yu
{"title":"基于分子动力学的SBS/SBR复合改性沥青老化机理研究","authors":"Hu Shao, Jianya Tang, Wenzheng He, Shuang Huang, Tengjiang Yu","doi":"10.1515/rams-2023-0106","DOIUrl":null,"url":null,"abstract":"Abstract Component ratio change is considered to be the main reason leading to the deterioration of asphalt properties, but there are few studies on the aging mechanism from the perspective of modifier molecules. To reveal the aging mechanism of styrene–butadiene–styrene block copolymer (SBS)/styrene butadiene rubber (SBR) compound-modified asphalt, the micro mechanism in the aging process was studied by combining molecular dynamics (MD) and Fourier transform infrared spectroscopy (FTIR). First, MD was used to establish the micro models of SBS/SBR compound-modified asphalt at different aging stages (non-aging, short-term aging, and long-term aging) and to verify its rationality. Second, the micro characteristics of the SBS/SBR compound-modified asphalt micro model, such as solubility parameters, diffusion coefficient, interface interaction energy, and radial distribution function, were analyzed by calculation. Finally, the FTIR results proved the rationality of the simulation and explained the aging mechanism of SBS/SBR compound-modified asphalt. The results show that the cohesiveness density and solubility parameters of SBS/SBR compound-modified asphalt increase, the diffusion coefficient decreases, and the molecular interface stability increases during the aging process. And, the carbonyl index, sulfoxide index, and aromatic ring index increased in different degrees after aging. The study explains the aging mechanism of SBS/SBR compound-modified asphalt from the perspective of modifier molecules and provides a theoretical basis for the research of asphalt anti-aging.","PeriodicalId":54484,"journal":{"name":"Reviews on Advanced Materials Science","volume":"53 1","pages":"0"},"PeriodicalIF":3.6000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Study on aging mechanism of SBS/SBR compound-modified asphalt based on molecular dynamics\",\"authors\":\"Hu Shao, Jianya Tang, Wenzheng He, Shuang Huang, Tengjiang Yu\",\"doi\":\"10.1515/rams-2023-0106\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Abstract Component ratio change is considered to be the main reason leading to the deterioration of asphalt properties, but there are few studies on the aging mechanism from the perspective of modifier molecules. To reveal the aging mechanism of styrene–butadiene–styrene block copolymer (SBS)/styrene butadiene rubber (SBR) compound-modified asphalt, the micro mechanism in the aging process was studied by combining molecular dynamics (MD) and Fourier transform infrared spectroscopy (FTIR). First, MD was used to establish the micro models of SBS/SBR compound-modified asphalt at different aging stages (non-aging, short-term aging, and long-term aging) and to verify its rationality. Second, the micro characteristics of the SBS/SBR compound-modified asphalt micro model, such as solubility parameters, diffusion coefficient, interface interaction energy, and radial distribution function, were analyzed by calculation. Finally, the FTIR results proved the rationality of the simulation and explained the aging mechanism of SBS/SBR compound-modified asphalt. The results show that the cohesiveness density and solubility parameters of SBS/SBR compound-modified asphalt increase, the diffusion coefficient decreases, and the molecular interface stability increases during the aging process. And, the carbonyl index, sulfoxide index, and aromatic ring index increased in different degrees after aging. The study explains the aging mechanism of SBS/SBR compound-modified asphalt from the perspective of modifier molecules and provides a theoretical basis for the research of asphalt anti-aging.\",\"PeriodicalId\":54484,\"journal\":{\"name\":\"Reviews on Advanced Materials Science\",\"volume\":\"53 1\",\"pages\":\"0\"},\"PeriodicalIF\":3.6000,\"publicationDate\":\"2023-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Reviews on Advanced Materials Science\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1515/rams-2023-0106\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Reviews on Advanced Materials Science","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1515/rams-2023-0106","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

组分比的变化被认为是导致沥青性能恶化的主要原因,但从改性剂分子的角度研究其老化机理的研究很少。为了揭示丁苯嵌段共聚物(SBS)/丁苯橡胶(SBR)复合改性沥青的老化机理,采用分子动力学(MD)和傅里叶变换红外光谱(FTIR)相结合的方法研究了老化过程中的微观机理。首先,利用MD建立了SBS/SBR复合改性沥青在不同老化阶段(非老化、短期老化和长期老化)的微观模型,验证了其合理性。其次,通过计算分析SBS/SBR复合改性沥青微观模型的溶解度参数、扩散系数、界面相互作用能、径向分布函数等微观特征;最后,FTIR结果证明了模拟的合理性,并解释了SBS/SBR复合改性沥青的老化机理。结果表明:在老化过程中,SBS/SBR复合改性沥青的黏结密度和溶解度参数增大,扩散系数减小,分子界面稳定性增强;陈化后羰基指数、亚砜指数和芳香环指数均有不同程度的升高。本研究从改性剂分子的角度解释了SBS/SBR复合改性沥青的老化机理,为沥青抗老化研究提供了理论依据。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Study on aging mechanism of SBS/SBR compound-modified asphalt based on molecular dynamics
Abstract Component ratio change is considered to be the main reason leading to the deterioration of asphalt properties, but there are few studies on the aging mechanism from the perspective of modifier molecules. To reveal the aging mechanism of styrene–butadiene–styrene block copolymer (SBS)/styrene butadiene rubber (SBR) compound-modified asphalt, the micro mechanism in the aging process was studied by combining molecular dynamics (MD) and Fourier transform infrared spectroscopy (FTIR). First, MD was used to establish the micro models of SBS/SBR compound-modified asphalt at different aging stages (non-aging, short-term aging, and long-term aging) and to verify its rationality. Second, the micro characteristics of the SBS/SBR compound-modified asphalt micro model, such as solubility parameters, diffusion coefficient, interface interaction energy, and radial distribution function, were analyzed by calculation. Finally, the FTIR results proved the rationality of the simulation and explained the aging mechanism of SBS/SBR compound-modified asphalt. The results show that the cohesiveness density and solubility parameters of SBS/SBR compound-modified asphalt increase, the diffusion coefficient decreases, and the molecular interface stability increases during the aging process. And, the carbonyl index, sulfoxide index, and aromatic ring index increased in different degrees after aging. The study explains the aging mechanism of SBS/SBR compound-modified asphalt from the perspective of modifier molecules and provides a theoretical basis for the research of asphalt anti-aging.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Reviews on Advanced Materials Science
Reviews on Advanced Materials Science 工程技术-材料科学:综合
CiteScore
5.10
自引率
11.10%
发文量
43
审稿时长
3.5 months
期刊介绍: Reviews on Advanced Materials Science is a fully peer-reviewed, open access, electronic journal that publishes significant, original and relevant works in the area of theoretical and experimental studies of advanced materials. The journal provides the readers with free, instant, and permanent access to all content worldwide; and the authors with extensive promotion of published articles, long-time preservation, language-correction services, no space constraints and immediate publication. Reviews on Advanced Materials Science is listed inter alia by Clarivate Analytics (formerly Thomson Reuters) - Current Contents/Physical, Chemical, and Earth Sciences (CC/PC&ES), JCR and SCIE. Our standard policy requires each paper to be reviewed by at least two Referees and the peer-review process is single-blind.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信