Pore size distribution of carbon black: An approach from a coarse-grained potential

VÉLEZ, PATRICIO; LUQUE, GUILLERMINA L.; BARRACO, DANIEL E.; FRANCO, ALEJANDRO A.; LEIVA, EZEQUIEL P.M.

COMPUTACIONAL MATERIALS SCIENCE

Elsevier B.V.

Año: 2022 vol. 209

0927-0256

We present a coarse-grained carbon black model consisting of nanoparticles with sizes comparable to that found in experimental samples. The parameters of the interaction potential are estimated from surface energy values. The relaxed geometry of the systems is obtained by simulated annealing. The pore size distribution (PSD) of the calculated porous materials is presented. The results of the simulations are in good agreement with PSD obtained from experimental measurements reported in the literature. This work paves the way towards realistic microstructural models of carbonaceous porous materials.