Adsorbent material characterisation

Overview

One of the main features of the pyGAPS framework is to allow standard isotherm characterisation techniques to be carried out in bulk for high throughput testing, as well as to disconnect adsorption data processing from the machine used to record it.

The framework currently provides the following functionality for material characterisation:

• BET surface area area_bet

• Langmuir surface area area_lang

• The t-plot method t_plots

• The \(\alpha_s\) method alphas_plots

• Pore size distribution (PSD):

  • Mesoporous PSD calculations function psd_mesoporous() with the module containing the individual model references: pygaps.characterisation.psd_meso

  • Microporous PSD calculations function psd_microporous() with the module containing the individual model references: psd_micro

  • Kernel fitting PSD functions, like DFT psd_dft() with the module containing the individual model references: psd_kernel

• Enthalpy of adsorption determination:

  • Isosteric enthalpy through the Clausius-Clapeyron method (multiple isotherms at different temperatures): isosteric_enth()

  • Isosteric enthalpy through the Whittaker method (from a model fit to an isotherm): enth_sorp_whittaker()

• Dubinin-Radushevitch and Dubinin-Astakov plots (dr_plot(), da_plot())

• Initial Henry constant calculation initial_henry

More info about each function and its usage can be found on their respective page.

Caution

Before using the provided characterisation functions, make sure you are aware of how units work and how the backend calculates adsorbate properties.

Characterisation examples

The best way to get familiarized with characterization functions is to check out the Jupyter notebooks in the examples section.