To address the issue of adhesion between liquid aluminum and the inner wall of the vacuum ladle during aluminum electrolysis production, molecular dynamics simulations are used to study the self-actuation behavior of aluminum droplets on the refractory materials SiO2 or Fe. Aluminum droplets are separated from the SiO2 surface by their self-actuation behavior in order to solve the issue of aluminum liquid adhesion to the inner wall. Furthermore, the impact of temperature, size, and wedge angle on the self-actuation behavior of droplets is investigated. The results show that droplet self-actuation is not possible when the droplet temperature is below 900 K. However, when the droplet temperature exceeds 900 K, the speed of droplet motion increases with the temperature rise. Within the radius range of 25 Å–32.5 Å, smaller droplet sizes are more advantageous for the self-actuation behavior of the droplets. The displacement of a droplet on a wedge-shaped wetting gradient substrate is significantly greater than on a rectangular wetting gradient. Additionally, the initial velocity of the droplet's motion increases with the wedge angle. However, a larger wedge angle leads to a decrease in the final displacement of the droplet. The results of the study will offer a new method to address the issue of adhesion between liquid aluminum and the inner wall of the vacuum ladle.