molecular simulation of adsorption and separation of trinitrotoluene and nitroglycerin through single -wall nanotubes

We apply GCMC to investigate the sorptivity of single wall carbon boron -nitride and silicon-carbide nanotubes for NG and TNT at room temperature and varying the pressure. The isotherm diagrams for NG and TNT sorption report to find mechanism of these fluids sorption in single wall nanotubes. the sorption isotherms show that NGs molecules can diffuse inside the single wall carbon nanotubes while their diameter is larger than 10 and 13 A respectively.

کلیدواژه ها:

GCMC ، nitroglycerin ، trinitrotoluene sorption ، nanotubes