Non-equilibrium Vapor Condensation on Shrinking Bubble Surface: Molecular Dynamics Simulation.

Molecular Dynamics Simulation of Vapor Bubble Nucleation on a Solid Surface

Heterogeneous nucleation of vapor bubbles on a solid surface was simulated by the molecular dynamics method. Liquid argon between parallel solid surfaces was gradually expanded, until a stable vapor bubble was nucleated. Argon liquid was represented by Lennard-Jones molecules and each surface was represented by three layers of harmonic molecules with the constant temperature heat bath model usi...

Molecular dynamics simulation of Li surface erosion and bubble formation

Structure and dynamical properties of liquid Li containing He atoms were studied by the Molecular Dynamics method at various temperatures and densities and the diffusion coefficients were calculated. A new model of liquid Li surface is developed that shows the stratification of surface layers. The liquid Li sputtering yield, due to bombardment by slow He ions, was calculated for the new model a...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Non-equilibrium Molecular Dynamics

Statistical mechanics provides a well-established link between microscopic equilibrium states and thermodynamics. If one considers systems out of equilibrium, the link between microscopic dynamical properties and nonequilibrium macroscopic states is more difficult to establish [1,2]. For systems lying near equilibrium, linear response theory provides a route to derive linear macroscopic laws an...

Non-equilibrium Molecular Dynamics Simulation of Dense Fluid Methane

We present a non-equilibrium molecular dynamics simulation of 125 methane molecules using a variant of the isokinetic “sllod” algorithm. The shear viscosity, pressure and internal energy of methane in a dense, supercritical fluid state (temperature 285.7 K and mass density 0.288 g/cm3) are calculated and the viscosity compared with experiment, with excellent agreement: the predicted shear visco...