Miscibility and mechanical properties of SBS and asphalt blends based on molecular dynamics simulation(PDF)
长安大学学报（自然科学版）[ISSN:1006-6977/CN:61-1281/TN]
- Issue:
- 2017年03期
- Page:
- 24-32
- Research Field:
- 道路工程
- Publishing date:
Info
- Title:
- Miscibility and mechanical properties of SBS and asphalt blends based on molecular dynamics simulation
- 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
- Keywords:
- road engineering; molecular dynamics; asphalt; SBS; miscibility; mechanical property
- PACS:
- U416.01
- DOI:
- -
- 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.
Last Update: 2017-06-06