Influence of silane-hydrolysate coupling agents on bitumen–aggregate interfacial adhesion: An exploration from molecular dynamics simulation

• DOI: 10.1016/j.ijadhadh.2021.102993
• Publication Date: 2021-09-21T11:42:02Z
• Authors: Chao Peng; Li Lu; Zhanping You; Fang Xu; Lingyun You; Miomir Miljković; Chong Guo; Shifan Huang; Hongchao Ma; Yudong Hu; Yafeng Liu; Jing Dai; Jing Zhu; Hangbo Bi
• Keywords: 0211 other engineering and technologies; 02 engineering and technology

Abstract The objective of this research was to investigate the influence of silane-hydrolysate coupling agents on various parameters of the interfacial adhesion between bitumen and mineral aggregate by applying molecular dynamics (MD) simulations. The simulation was based on the 12-component molecular model of AAA-1 bitumen, and the molecular models of two types of mineral aggregate (SiO2 and CaCO3) and two silane-hydrolysates (KH550 and KH792). The results demonstrated that the interfacial adhesion energy significantly increased by the surface treatment of aggregate by silane-hydrolysates, whereby the hydrolysate KH792 had a much stronger effect than KH550. Both silane-hydrolysates increased the debonding energy between the SiO2 aggregate but decreased for the CaCO3 aggregate. The theoretical basis provided by this research enables a better understanding of the influence of silane-hydrolysates on the adhesion performance between bitumen and different aggregate types.