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

Patricio Velez , Guillermina L. Luque , Daniel E. Barraco , Alejandro A. Franco (1) , Ezequiel P. M. Leiva

1 LRCS - Laboratoire réactivité et chimie des solides - UMR CNRS 7314

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 micro structural models of carbonaceous porous materials.

Domaines: Chimie; Matériaux

Patricio Velez, Guillermina L. Luque, Daniel E. Barraco, Alejandro A. Franco, Ezequiel P. M. Leiva. Pore size distribution of carbon black: An approach from a coarse-grained potential. Computational Materials Science, 2022, 209, ⟨10.1016/j.commatsci.2022.111409⟩. ⟨hal-03684084⟩