reos 1.0.0

ℜeos: A Rust Library for Equations Of State and Thermodynamics

Welcome to ℜeos

ℜeos is a thermodynamic library written in Rust with a Python interface. It provides tools for calculating thermodynamic properties and phase equilibria.

import numpy as np
from reos.cpa import CPAParameters, CPAPureRecord
from reos.eos import EquationOfState
from reos.state import State

parameters = CPAParameters.from_json(["water", "carbon dioxide"], 
                             rdf_model="kg",
                             cubic_model="srk",
                             ppath="../../../parameters/cpa/tsivintzelis2011.json", 
                             bpath= "../../../parameters/cpa/tsivintzelis2011_binary.json")

eos = EquationOfState.cpa(parameters)

# 2. Initialize the state
T = 323.15; P = 1e5; z = np.array([0.75, 0.25])
state = State.tpx(eos, T, P, z)

# 3. Calculate properties
unbonded_sites_fraction = eos.get_assoc_calcs(state.temperature, state.density, state.composition)["X"]

Models

Model	Description
CPA	CPA, SCPA
cubic	SRK, PR76, PR78, Twu-91, volume-translation

Each model implement its analytical expressions of derived properties of Helmholtz potential.

Installation

Python

From pip

pip install reos

From source

You must have rust compiler and maturin/PyO3 installed.

To install the python package in your machine (such pip install -e .) and use the optimized version of the package:

cd pyreos
maturin develop --release 

To build the the python wheel, just use

maturin build --release 

Project layout

Repository

├── crates
├── parameters
├── pyreos
├── pyreos-dev
└── pyreos-examples

• parameters: Directory with pure and binary parameters for the current models implemented in Reos

• crates: Contains reos, which is the Rust package that implement all the core functionalites

• pyreos: Rust package that create the Python interface from reos

• pyreos-dev: Directory used to test functionalites of reos in Python

• pyreos-examples: Python examples of how to use reos

Python package

• reos.eos: Enables the creation and manipulation of equations of state with different models.

• reos.state: Provides tools for working with thermodynamic states, including property calculations and phase equilibria.

• reos.{model_name}: Each current model has its own submodule with its name, which contains the pure model record, the binary model record and the parameters objects .