Equilibrium Toolkit (EQTK): Solve coupled chemical equilibria in solution

EQTK solves the problem of coupled equilibria among chemical species in a dilute solution.

Getting started

• Installation
• Quick start

User guide

• Core concepts
  • Problem definition
  • The stoichiometric matrix
  • Equilibrium constants
  • Conservation laws
  • Problem specification
  • Elemental conservation matrices
  • Non-elemental conservation matrices
  • The free energies of chemical species
  • Specification in terms of conservation matrices and free energies
• Conventions
  • Concentration units
  • Energy units
  • Assumptions about the solvent
  • Conventions for low-level interface
• High-level interfaces
  • Solve
  • Solve with some concentrations fixed
  • Volumetric titration
• Parsers and utilities
  • Parse reactions as strings
  • Prepare input for use in low-level functions
  • Convert Numpy output to Pandas
  • Compute the density of water
  • Check satisfaction of equilibrium conditions
  • Physical constants
• Low-level interfaces
  • Example problem
  • Solve with N and K specified
  • Solve with N and G specified
  • Solve with A and G specified
• API Reference
  • High-level functions
  • Parsers and utilities
  • Low-level functions

Case studies

• Promiscuous ligand-receptor binding
• Hybridization chain reaction
• Competition anisotropy

Credits and citation

• Credits
• Citing EQTK

Indices and tables

• Index

• Module Index

• Search Page