Ar, CCl4 and C6H6 adsorption outside and inside of the bundles of multi-walled carbon nanotubes—simulation study

摘要: This is the first paper reporting results of systematic study adsorption Ar, C6H6 and CCl4 on bundles closed opened multi-walled carbon nanotubes. Using grand canonical Monte Carlo (GCMC) molecular dynamics (MD) simulations, we also effect introducing defects in external internal walls osculating separated nanotubes Ar diffusion all three adsorbates. The coefficients obtained are very sensitive to presence defects. Simulated isotherms discussed show relation between shapes high resolution αs-plots mechanisms adsorption. From data, as well from geometric considerations, VEGA ZZ package, simulations (ASA), values surface areas calculated compared with those using most popular methods (BET, αs A,B,C-points). We that value for C-point isotherm should be taken calculation specific area obtain a which approaches absolute area. A fully packed monolayer not created at A-, B- or C-points isotherm; however, number molecules adsorbed latter point closest via ASA method, package considerations.