Characterization and three-dimensional structural modeling of humic acid via molecular mechanics and molecular dynamic simulation

2013 ◽  
Vol 29 (6) ◽  
pp. 1180-1184 ◽  
Author(s):  
Nan Zhao ◽  
Yi-zhong Lü ◽  
Guang-jun Li
Keyword(s):  
Humic Acid ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Molecular Mechanics ◽  
Dynamic Simulation ◽  
Three Dimensional ◽  
Structural Modeling

Surface and Interface of Fine Aggregate Mixture under the Condition of UV-Ageing and Moisture-Treatment

2016 ◽  
Vol 847 ◽  
pp. 431-436
Author(s):  
Xin Xing Zhou ◽  
Shao Peng Wu ◽  
Gang Liu
Keyword(s):  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Uv Light ◽  
Three Dimensional ◽  
Depth Of Field ◽  
Fine Aggregate ◽  
Surface And Interface ◽  
Uv Ageing ◽  
Moisture Treatment

Three-dimensional depth of field microscope (3-D FM), scanning electronic microscope (SEM) and molecular dynamic simulation (MD) were used to evaluate the surface morphology, behaviors and failure mechanisms of mortar and fine aggregate mixture (FAM). The effects of ultraviolet (UV) light and moisture for FAM, the interfacial behaviors of bitumen-aggregate were investigated. Results showed that in the pure mortar, the UV-ageing could increase the adhesion between the bitumen and fine aggregates, and the cohesion failure was dominant after UV-ageing. Due to the lower air voids in the pure mortar, the moisture did not cause the adhesion failure. The molecular dynamic simulation implied that UV ageing and moisture-treatment could reduce the interfacial energy, and the aromatic and asphaltene played a great role in the adhesion between bitumen and aggregate.

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