RUMPLED GRAPHITE BASAL-PLANE AS A MODEL HETEROGENEOUS CARBON SURFACE

A new model is suggested for the heterogeneous surfaces of nongraphitized carbon adsorbents. It may be called the rumpled graphite basal plane (RGBP). The atomic structure of RGBP can be obtained by squeezing a graphite basal plane in a molecular dynamics computer simulation under a random distribution of initial atomic velocities. The empirical Tersoff potential describes the carbon-carbon interactions. The degree of squeezing is chosen to reproduce the main features of the x-ray interference function of nongraphitized carbon blacks. Grand canonical ensemble Monte Carlo simulation of the isotherms of adsorption of N2 on RGBP reproduce experimental isotherms on these carbon blacks reasonably well, especially in the BET region of relative pressures. © 1995 American Institute of Physics.