Generation of γ-Alumina Digital Twins using a Nitrogen Porosimetry Simulation

Gabriel Alejandro Ledezma Lopez (1, 2) , Jan J. Verstraete (1) , Loïc Sorbier (1) , Aleksandra Glowska (1, 3) , Damien Leinekugel-Le-Cocq (1) , Elsa Jolimaitre (1) , Christian Jallut (2)

1 IFPEN - IFP Energies nouvelles
2 LAGEPP - Laboratoire d'automatique, de génie des procédés et de génie pharmaceutique
3 UCL - University College of London [London]

A γ-alumina digital twin is created by means of a hierarchical pore network model. For this digital twin, nitrogen porosimetry is simulated, and the parameters of the pore network model are modified by means of a particle swarm optimization (PSO) algorithm until both branches of the digital isotherm match those of the experimental isotherm. After parameter identification, the resulting pore network model provides a digital isotherm that is in good agreement with the experimental results. The same set of parameters also allows to predict the experimental nitrogen scanning curves. The BJH pore size distribution obtained from the digital isotherm corresponds well to the experimental one. Therefore, the generated digital twin can statistically represent the topology of the industrial alumina sample. Diffusion simulations on the final structure allowed one to estimate the tortuosity factor of the structure. The predicted value differs by less than 20% from the tortuosity factor measured by PFG-NMR.

Domaines: Chimie; Sciences de l'environnement

Gabriel Alejandro Ledezma Lopez, Jan J. Verstraete, Loïc Sorbier, Aleksandra Glowska, Damien Leinekugel-Le-Cocq, et al.. Generation of γ-Alumina Digital Twins using a Nitrogen Porosimetry Simulation. Industrial and engineering chemistry research, 2021, 60 (46), pp.16728-16738. ⟨10.1021/acs.iecr.1c02849⟩. ⟨hal-03500354⟩