Molecular dynamics and Langevin dynamics simulations are used to elucidate the behavior of liquid atoms near a solid boundary. Correlations between the surface wettability and spatial variations in liquid density and structure are identified. The self-diffusion coefficient tensor is predicted, revealing highly anisotropic and spatially varying mass transfer phenomena near the solid boundary. Th...

In this study, a mathematical model is introduced to simulate the coupled heat transfer equation and Stefan condition occurring in moving boundary problems such as the solidification process in the continuous casting machines. In the continuous casting process, there exists a two-phase Stefan problem with moving boundary. The control-volume finite difference approach together with the boundary ...

Consider how these problems could be solved by using a solid phase (such as a chromatographic sorbent) instead of the second liquid phase. There are still two distinct phases that can be readily segregated. Also, by proper selection of pH and type of solid phase sorbent, one could optimize the conditions to selectively partition the component(s) of interest on the solid phase. After removal of ...

sented. This method can be applied to problems involving dendritic The process of crystal growth begins when one places a solidification. Our method consists of an implicit finite difference small seed of solid material into a surrounding bath of scheme for solving the heat equation and a level set approach undercooled liquid. Heat is released at the solid/liquid for capturing the front between...

A method is presented for incorporating a solid into a coarse grain liquid model. From the fully atomistic solid-liquid site-site description the solid is replaced by an implicit potential. The liquid particles are then coarse grained by appealing to statistical mechanics and probability theory. The dimensionality problem which arises is overcome with an approximate treatment and a force field ...