Abstract
Molecular simulation, such as molecular dynamics and Monte Carlo techniques, is now widely used in research of various fields of engineering. The simulation has two essential roles, i.e., to investigate elementary processes in detail at molecular levels, and to extract information or parameters for bridging microand macro-scale modelings. In this paper, I present several examples of our recent study on thermo-fluid phenomena with molecular simulation. (1) Ion-induced nucleation in supersaturated water vapor: the sign effect can be understood only at the molecular level. (2) Dynamics of a collapsing bubble in liquid: during the shrink of the bubble, the inside vapor is compressed. The condensation and evaporation under extremely non-equilibrium conditions is relevant and is investigated with molecular simulation. (3) Flow around a rising bubble: the slip boundary exists on the bubble surface when adsorption is negligible. Relation between the adsorption-desorption dynamics and the fluid dynamic boundary conditions is the main target. (4) Shock wave propagation in liquid: shock wave is generated and propagated from highly compressed liquid region. For shock wave profiles, there is a quantitative disagreement between molecular simulation and numerical fluid dynamics.
