Abstract

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.

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