Comparative Study of Octavinyl Oligomeric Sesquisiloxane Nanomaterial-Modified Asphalt Using Molecular Dynamics Method

This paper mainly studies the compatibility and properties of octavinyl oligomeric silsesquioxane nanomaterial (nano-OvPOSS)-modified asphalt, in comparison with those of traditional zinc oxide nanomaterial (nano-ZnO) and silica nanomaterial (nano-SiO(2)), through the method of molecular dynamics simulation. Nano-OvPOSS, an organic–inorganic nano-hybrid material, is studied for the first time in the application of asphalt modification. By studying different sizes and types of nanomaterials, this paper elucidates the superiority of nano-OvPOSS as an asphalt modifier owing to the unique microstructure of eight organic groups of its inorganic framework. According to the results, nano-OvPOSS does not aggregate in the modified asphalt system and displays the best compatibility with asphalt when compared with nano-SiO(2) and nano-ZnO. Moreover, nano-OvPOSS exhibits the most favorable compatibility with resinous oil out of the four asphalt components. The size of nano-OvPOSS determines its compatibility with asphalt. The smaller the particle size of nano-OvPOSS, the better its compatibility with asphalt. Therefore, out of all the four sizes of nano-OvPOSS (4.4 Å, 7 Å, 10 Å, and 20 Å) adopted in this study, the 4.4 Å nano-OvPOSS exhibits the best compatibility with asphalt. Additionally, compared with nano-SiO(2) and nano-ZnO, nano-OvPOSS is capable of attracting more asphalt molecules around it so that it reduces the largest amount of ratio of free volume (RFV) of matrix asphalt, which can be reduced by 9.4%. Besides these characteristics, the addition of nano-OvPOSS into the matrix asphalt contributes to higher heat capacity, bulk modulus, and shear modulus of the asphalt system, which were increased by 14.3%, 74.7%, and 80.2%, respectively, thereby guaranteeing a more desirable temperature stability and deformation resistance in the asphalt system. Accordingly, nano-OvPOSS can be employed as a viable asphalt modifier to ensure a well-rounded performance of modified asphalt.