A Molecular Dynamics Study of the Evolving Melt Front under Gravity

During melting under gravity in the presence of a horizontal thermal gradient, buoyancy-driven convection in the liquid phase affects significantly the evolution of the liquid-solid interface. Due to the obvious engineering interest in understanding and controlling melting processes, fluid dynamicists and applied mathematicians have spent many efforts to model and simulate them numerically. Their endeavors concentrated in the twenty-five years period between the publication of the paper by Brent, Voller & Reid (1988) and that by Mansutti & Bucchignani (2011). The former--and most of the following ones--adopted a phase-field model (where the interface is blurred into a smooth transition zone), while the latter was based on a Stefan-like model with sharp interface. With suitably chosen values of many ad-hoc material and numerical parameters, all of the above simulations were able to attain some agreement with their common benchmark, the melt fronts obtained experimentally by Gau & Viskanta (1986) on a sample of gallium enclosed in a parallelepipedal box with one vertical wall heated. This left unresolved several fine issues, such as whether the elastic response of the solid phase plays a role in determining the shape of the liquid-solid interface. Here, for the first time, we tackle this problem at the atomistic level with a molec- ular dynamics approach. The advantage we gain is that a unique microscopic model describes all of the aggregation states of the molecules, and in particular the solid- liquid interface, without any further assumptions. The price we have to pay is that the hydrodynamical quantities of interest, computed out of the microscopic state using the Irwing & Kirkwood (1950) prescriptions, need to be obtained under gravitational acceleration and thermal gradients much larger than those in real experiments.