Ash Fusion Properties from Molecular Dynamics Simulation: Role of the Ratio of Silicon and Aluminum

Molecular dynamics simulations are adopted to investigate the effect of the ratio of silicon and aluminum (S/A) contents on ash fusion properties and to predict the theoretical melting points and viscosities. The melting points are identified by the variation of the volume and mean square displacement, while viscosities are calculated by the Green–Kubo formula. The melting point is determined to be higher for coal ash systems with higher S/A...