Cylindrical pore GCMC simulation

Table 1 Value of the exponent n in the FHH equation for adsorption GCMC simulations in cylindrical pores and on a plane substrate.

Figure 7 (a) Film thickness obtained by GCMC simulations of Ar adsorption at 77 K in the ellipsoidal pores (o) and in cylindrical pore having the same section area ( ). (a) The ellipsoidal pore (6.4 x 2.5 nm) compared to the cylindrical pore of a diameter 4.0 nm and (b) the ellipsoidal pore (8.1 x 5.8 nm) compared to the cylindrical pore of diameter 6.0 nm. 

The GCMC simulation method of the same maimer as the previous section was employed. The pore-wall potential employed was that for a structureless U solid derived by Peterson et al. [10] with cylindrical coordinate integration. A carbon-like wall was set using the same energy and size parameter as stated in section 2.1, and again a methane wall was also employed here. 

GCMC simulations, in which the temperature, the volume of the simulation cell and the chemical potential of the adsorbate are kept constant, were carried out for the adsorption isotherms of methane and ethane in slit-sh ed pores (representing pores in BPL carbon) and of ethane in cylindrical pores (representing pores in MCM-41). The absolute configurational energy of the adsorbates was obtained by a Canonical Monte Carlo (CMC) simulation, in which the number of molecules in the pore, the temperature and the volume of the simulation cell are kept constant. Details of the GCMC and CMC simulations can be found in refe. [8,9]. 

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