FeOs-AD - Implicit automatic differentiation of equations of state and phase equilibria

The FeOs-AD crate builds on the implementation of phase equilibrium calculations in FeOs to provide implicit automatic differentiation of properties and phase equilibria based on Helmholtz energy equations of state. Derivatives can be determined for any inputs, like temperature or pressure, but also model parameters.

Derivatives are calculated using forward automatic differentiation with generalized (hyper-) dual numbers from the num-dual crate.

Contents

For now, the most important properties and phase equilibria are implemented:

• State construction
  • from temperature and pressure
  • from pressure and entropy
  • from pressure and enthalpy
  • critical points
• Phase equilibria
  • bubble points
  • dew points
  • tp flash
• Properties
  • pressure, molar entropy, molar enthalpy

The following models are implemented:

• PC-SAFT for pure components
• heterosegmented gc-PC-SAFT for pure components and mixtures
• The Joback & Reid GC method for ideal gas heat capacities

Installation

Just add the dependency to your Cargo.toml

feos-ad = "0.1"