Effect of interfacial interactions and nanoscale confinement on octane melting

Molecular dynamics simulations are used to study the thermodynamics and kinetics of the melting process of crystalline octane in contact with solid surfaces. First, we establish a reference by determining the thermodynamic melting point through studying crystalline octane structures with crystal-vapor interfaces. Study of crystalline octane without interfaces allows evaluation of the degree of overheating resulting from the nucleation barrier. When a nanoscopic octane crystal film is confined between two silicon solids, we observe a significant effect on the thermodynamics of the melting process, with effective melting temperature increased by almost 50. We also performed simulations with constant heat flux to evaluate the role of kinetics and interfacial thermal resistance on the melting process.