The modification mechanism between nano-zinc oxide (nano-ZnO), polymerised styrene butadiene (PSB) and asphalt were studied by first-principles calculation, revealed the modification mechanism from the molecular scale. The asphalt was divided into four components: saturate, aromatic, resin and asphaltene, used nano-ZnO and PSB as modifiers for asphalt, constructed systems of asphalt modifiers and asphalt components, then geometric optimisation of each system. Density functional theory (DFT) was used to calculate the binding energy and the number of charges transferred between saturate, aromati...
