Research Interest

Research interest is in atomistic and multi-scale computational aspects of materials science, with emphasis on the mechanical and thermal properties at the nano-scale. The prevalent theoretical methods developed and employed in our group are classical and tight-binding molecular dynamics, and the distinct element method. We use these methods for various purposes, including (i) to investigate the thermal properties of nano-system (to study for example the heat flux within a material in order to evaluate its heat conductivity coefficient [1]) (ii) to describe the fundamental mechanical deformations of nano-materials (to explore mechanical response of carbon nanotubes and their assemblies, like nano-films and nano-ropes [2]) and (iii) to determine an optimal equilibrium nano-structure (i.e., to locate a minima on the multidimensional potential-energy hypersurface [3]). In our group, we published over fifty refereed papers in top journals, like Nature Physics, Physical Review Letters, Small, and ACS Nano.