Two-temperature molecular dynamics simulations of crystal growth in a tungsten supercooled melt.

In this work we use the two-temperature model (TTM) coupled to molecular dynamics (MD) with sinks at the boundaries of the electronic subsystem to study crystal-growth rate in a quasi-one-dimensional tungsten crystal into a supercooled melt. The possibility of varying the extension of the electronic grid along with the sinks allows a more realistic description of the electronic thermal transport away from the system, providing a considerable heat dissipation from the crystallization front. Based on this approach, our results regarding crystal-growth rates are not affected even if the size of the system is changed.

On the Mechanism of the Iodide-Triiodide Exchange Reaction in a Solid-State Ionic Liquid.

Efficient charge transport has been observed in iodide-based room-temperature ionic liquids when doped with iodine. To investigate preferred pathways for the iodide (I)-to-triiodide (I) exchange reaction and to clarify the origin of this high ionic conductivity, we have conducted electronic structure calculations in the crystal state of 1-butyl-3-methylimidazolium iodide ([BMIM][I]). Energy barriers for the different stages of the iodine-swapping process, including the reorientation of the I···I moiety, were determined from minimum energy paths as a function of a reaction coordinate.