Characterization of nanostructured carbon CMK-3 by means of Monte Carlo simulations

V. YELPO; V. CORNETTE; J.P. TOSO; R.H. LÓPEZ

CARBON

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2017 vol. 121 p. 106 - 113

0008-6223

A structural model of mesoporous carbon (CMK-3) prepared from the templating of SBA-15 silica materialsnamed M_CMK3 and a mixed geometry model, representing the porous space as a collection ofslit, cylindrical and M_CMK3 pores, is theoretically evaluated, developed and applied to the characterizationof an experimental sample [1]. By using the Monte Carlo simulation method (off lattice), familiesof N2 adsorption isotherms are generated for cylindrical, slit and M_CMK3 geometries corresponding todifferent pore sizes. Then, the three geometric families of isotherms (kernels) are used to fit theexperimental N2 adsorption data corresponding to CMK-3 materials, allowing for the determination ofthe micro and mesopore volume and the corresponding Pore Size Distribution (PSD). The same experimentaldata were fit using different mixed geometry models, and from the analysis of the effect ofdifferent kernels on the resulting PSD, it is concluded that the proposed mixed geometry model cancapture in more detailed the textural and energetic features of nanostructured carbon CMK-3. Finally,using a virtual solid and pseudo-experimental adsorption data, the importance of the pore geometry andits effects on the PSD and isosteric enthalpy of adsorption are studied.