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":null,"pages":null},"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\":null,\"pages\":null},\"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}
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.
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.
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