Solubility from Crystal Entropy and EnthalpyΒΆ

Category Paths

  • Solution-based/Formulation

  • Role-based/Formulation Scientist

  • Product-based/Crystal Structure Prediction

  • Task-based/Crystal Structure Prediction

Description

Computes Solubility from equilibrium sublimation thermodynamics. Needs input data with crystal enthalpy (part III Floe), entropy, vacuum entropy and solvation free energy.

Promoted Parameters

Title in user interface (promoted name)

  • Solubility failures (failure) type: dataset_out: Failures of Solubility calculations.
    Default: failure
  • Input for Solubility calculation (in) type: data_source: Input Dataset containing records with equilibrium thermodynamics data. The input records need to contain crystal sublimation enthalpy, crystal and vacuum entropies and solvation free energy. First two quantities are computed with workfloes from Crystal Math Floes package, vacuum entropy with QM Floes package, and solvation free energy with Classic Floes package.
  • Output Dataset with equilibrium thermodynamic Solubility. (out) type: dataset_out: Resulting Dataset containing Solubility data.
    Default: solubility