predictor module

class pyIsoP.predictor.predictors

Bases: object

Takes in a set of pressures, void fraction, energy histogram and the first-shell coordination (n1) and predicts the adsorption isotherm

predict_isotherm(pressures, vf, hist_obj, n1, epsilon=36.7, MA=2.0, theta=0.0)

Calculates the adsorption isotherm using the fundamental equation of adsorption with the pressures, energy histogram, the void fraction of the material and the first shell coordination numbers of hydrogen in the material at the pressures of interest, as the inputs. The first shell coordination number n1 maybe calculated from the coordination module using the machine learning model, with training data provided only for 77 K and 160 K. Training data has to be generated using GCMC for other temperatures.

Parameters

  • T (float) – Adsorption temperature

  • pressures (numpy array of floats) – Adsorption pressures in bar

  • vf (float) – void fraction of the material, needed for the saturation loading

  • histogram (instance of the histo class) – The histogram object containing all the information about the energy histogram

  • n1 (Array of floats) – First shell coordination numbers at the different pressures of interest.

  • theta (Float) – The guest-guest scaling coefficient in the Temkin approximation to BET. DEFAULT: Theta=0 ==> Langmuir form.

  • epsilon (Float) – The Lennard Jones well-depth (epsilon/kB) for the guest, DEFAULT: 36.7 [K] for hydrogen form UFF

  • MA (Float) – Molecular weight of hydrogen

Raises

None

Return type

An array of adsorption loading in g/L