Study of ionic liquid and a single- wall carbon nanotube mixtures using molecula r dynam ic simulations

Recently the mix ture system s of ionic liquids and carbon nanotubes h ave attracted the attention of some results [۱-۲]. Single- and double- Walled CNTs solvate d in the IL s are studied by Kim et al via MD computer simulations [۱]. They demonstrated that cations and anions show smeared- out, cylindrical shell-like distributions outside o f the nanotubes irresp ective of the nanotube diameter, the smallest na notube that allows solvent ion insi de the tunnel is (۷,۷), and imidazole rings of cation in the first internal and externa l salvation shells are mainly parallel to the n anotube surface[۱]. In this work, we conside r a SWCNT that imme rsed in ۱-n- propyl- ۴- amino-۱, ۲, ۴ -triazolium bromide ([part]+[Br-]) IL. Our purpose is analyz e the structure of the [part]+[Br]-IL around the SWCNT by performing mol ecular dynam ic(MD) sim ulations. Atomic labels of the [patr] + ion corr esponding to the OPLS - AA force field is show n in Figure ۱Simulation details:MD simulations were perform ed by usin g of Tinker molecular m odeling pa ckage and O PLS-AA fo rce field for the ([part] +[Br]-) IL an d SWCNT molecules. The SWCNT molecules used in thi s work are (۶, ۶) with length of ۱۵Å. After performed e nergy minim ization, the MD simul ations were performed at first NPT then NVT ensemble at ۱ atm and ۳۵۰.۰K in the time scale of ۳۰۰۰ an d ۸۰۰۰ps, respectively. We used from Ewald method, B eeman algor ithm, periodic boundary conditions, Nose- Hoo wer thermostat and Berendsen barostat..

کلیدواژه ها:

Ionic Liquid ، Car bon Nanotu be ، Solvated layer ، Simulation