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{math}\text{FeO}_\text{s} is a framework for thermodynamic equations of state (EoS) and classical density functional theory (DFT).
It is written in Rust with a Python interface.
````{tab-item} Python
```python
import feos
# Build an equation of state
parameters = feos.Parameters.from_json(['methanol'], 'parameters.json')
eos = feos.EquationOfState.pcsaft(parameters)
# Define thermodynamic conditions
critical_point = feos.State.critical_point(eos)
# Compute properties
p = critical_point.pressure()
t = critical_point.temperature
print(f'Critical point for methanol: T={t}, p={p}.')
```
```output
Critical point for methanol: T=531.5 K, p=10.7 MPa.
```
````
````{tab-item} Rust
```rust
// some imports omitted
use feos::core::parameter::{IdentifierOption, Parameters};
use feos::core::{Contributions, State};
use feos::pcsaft::PcSaft;
// Build an equation of state
let parameters = Parameters::from_json(
vec!["methanol"],
"parameters.json",
None,
IdentifierOption::Name,
)?;
let eos = &PcSaft::new(parameters);
// Define thermodynamic conditions
let critical_point = State::critical_point(&eos, (), None, None, Default::default())?;
// Compute properties
let p = critical_point.pressure(Contributions::Total);
let t = critical_point.temperature;
println!("Critical point for methanol: T={}, p={}.", t, p);
```
```output
Critical point for methanol: T=531.5 K, p=10.7 MPa.
```
````
- Learn how to install the code.
- Browse the python tutorials.
- Need something specific? May we have a recipe for that.
- Questions or comments? We are happy to hear from you!
- Delve into the python or Rust API.
- Learn about the underlying theory in our Theory guide!
:open:
- thermodynamic **properties**
- **phase equilibria** for pure substances and mixtures
- **critical point** calculations for pure substances and mixtures
- **dynamic properties** (entropy scaling)
- **stability analysis**
---
**Implemented equations of state**
- PC-SAFT (incl. group contribution method)
- ePC-SAFT
- uv-Theory
- SAFT-VR-Mie and the extension to quantum fluids SAFT-VRQ-Mie
- PeTS
- Multiparameter Helmholtz energy equations of state for common pure components
:open:
- **interfacial** properties,
- properties in **nanopores** and at **walls**,
- **adsorption isotherms**,
- **solvation free energies**,
- different **dimensions** and **coordinate systems**
:open:
- Helmholtz energy uses **generalized (hyper-) dual numbers** - no analytical derivatives are needed.
- Interfaces use **dimensioned quantities** - never accidentally mix molar and mass-specific properties.
- Python bindings are written in Rust - **robust type checking** and **error handling**.
:hidden:
installation
help_and_feedback
:caption: Python
:hidden:
tutorials/index
recipes/index
api/index
:caption: Rust
:hidden:
rust_api
:caption: Theory
:hidden:
theory/eos/index
theory/dft/index
theory/models/index