Pore-Scale Lattice Boltzmann Simulation of Moisture Transport and Adsorption Kinetics in MOF-801

Objective:

Humid air flowing through a packed bed of MOF-801 particles involves transport and adsorption physics that are difficult to capture with continuum models alone.

This thesis develops a pore-scale simulation framework that resolves the actual interparticle geometry and couples gas-phase vapor transport with local

adsorption kinetics at each particle surface.

Method:

— D2Q9 (flow) / D2Q5 (scalar transport) Lattice Boltzmann framework, implemented in Palabos

— Reactive (Ju-type) boundary conditions on irregular particle surfaces

— Coupled nonlinear adsorption kinetics: Linear Driving Force (LDF) and

  Sun–Chakraborty isotherm models

— Strict gas–solid mass conservation enforced at every interface cell

Key Results (so far):

— Built and validated a reactive boundary condition that keeps gas–solid mass conservation intact on non-Cartesian particle geometries 

— Verified the framework through staged conservation and PDE-accuracy checks, independent of each other, rather than a single combined validation

— Manuscript in preparation for journal submission upon thesis completion