Molecular simulation of some thermophysical properties and phenomena

Due to recent developments in computer hardware and numerical methods, mole cular simulation is emerging as an increasingly important part of modern th ermophysical engineering. The three parts of this article present studies o n thermal problems under extreme cases in terms of molecular simulation met hods (molecular dynamics and Monte Carlo methods). In the first part, fluid thermodynamic properties under extreme conditions are investigated, includ ing the pressure depression of fluid in nanospace, heat capacity anomaly in atomic clusters, and specific heat and surface tension prediction of under cooled liquid metals. In the second part, molecular simulation results are provided for transport coefficients and transport phenomena, for example, t hermal conductance in thin films and its size effect, and ultrafast transpo rt phenomena in media. In the third part, vapor-liquid interface properties are examined, covering the interface thickness, surface tension, kinetic e nergy distribution, and vaporization/condensation in the interface region. In each part we discuss some controversial problems. Finally, areas are hig hlighted for future research in molecular simulation studies on thermophysi cs.