Atomistic simulations of the solubilization of single-walled carbon nanotubes in toluene

Solubilization of the armchair, metallic (10,10) single-walled carbon nanotubes (SWCNTs) in toluene is modeled using molecular dynamics simulations. Inter- and intra-molecular atomic interactions in the SWCNT + toluene system are represented using COMPASS (Condensed-phased Optimized Molecular Potential for Atomistic Simulation Studies), the first ab initio forcefield that enables an accurate and simultaneous prediction of various gas-phase and condensed-phase properties of organic and inorganic materials.The results obtained show that due to a significant drop in the configurational entropy of toluene, the solvation Gibbs free energy for these nanotubes in toluene is small but positive suggesting that a suspension of these nanotubes in toluene is not stable and that the nanotubes would fall out of the solution. This prediction is consistent with experimental observations.     

Modelling induction skull melting design modifications

Induction Skull Melting (ISM) is used for heating, melting, mixing and, possibly, evaporating reactive liquid metals at high temperatures when a minimum contact at solid walls is required. The numerical model presented here involves the complete time dependent process analysis based on the coupled electromagnetic, temperature and turbulent velocity fields during the melting and liquid shape changes. The simulation is validated against measurements of liquid metal height, temperature and heat losses in a commercial size ISM furnace. The often observed limiting temperature plateau for ever increasing electrical power input is explained by the turbulent convective heat losses. Various methods to increase the superheat within the liquid melt, the process energy efficiency and stability are proposed.