isotherm_sim_che_537

This is a project to showcase the utility of thermodynamic simulations to test adsorption properties of gasses in nano-porous solids, IE via the Henry coefficients.

Using Pluto.jl

• run iso_sim.jl
  • this Pluto notebook generates the henry coefficients via experimental data found in literature and compares to simulated data.

data folder

• This folder contains equilibrium adsorption isotherm csv files used to extract the Henry coefficients for metal-organic framework UIO-66.

Usage example

• TODO