Natural bond orbital (NBO) investigation of phase transition of confined water molec ules inside carbon n anotubes: a multis cale meth od from M D simulation to DFT calculation

After Koga et al. findings in ۲۰۰۱[۱], there has been a great deal of interest in the study of freezi ng water i nside carbon nanotubes [۲, ۳]. A ll simulati on works a nd experim ental investigations rev ealed the possible existence of new phase of water inside SCN Ts in temperatures low er than roo m temperature. However, the funda mental understanding of the water freezing inside carbon nanotubes from the el ectronic feature is not still clear. In this paper, we gave in sight into the electric me chanism of phase transition in water-filled SW CNTs by the use of joint methods of NBO analysis and molecular dyna mic (MD) simulation. These studies can attra ct special interest because wecould relate the molecular electronic configuration of water molecules inside SWCNTs to the pha se transition as macroscopic phenomenon in sp ite of useful approximations that have been considered in D FT calculations.

کلیدواژه ها:

Confined water ، Phase transition ، Molec ular dynami cs (MD) ، NB O analysis