Clapeyron.jl: An extensible, open-source fluid-thermodynamics toolkit

TL;DR

Clapeyron.jl is an open-source, extensible thermodynamics toolkit in Julia that supports a wide range of models and property estimation methods, simplifying complex system analysis for researchers.

Contribution

It introduces a comprehensive, open-source thermodynamics toolkit in Julia, supporting diverse models and property calculations, enhancing accessibility and extensibility in the field.

Findings

Supports more models than any existing package

Includes extensive property estimation methods

Enables easier thermodynamic modeling in research

Abstract

Thermodynamic models are often vital when characterising complex systems, particularly natural gas, electrolyte, polymer, pharmaceutical and biological systems. However, their implementations have historically been abstruse and cumbersome, and as such, the only options available were black-box commercial tools. In this article, we present Clapeyron.jl: a pioneering attempt at an open-source fluid-thermodynamics toolkit to build and make use of thermodynamic models. This toolkit is built in Julia, a modern language for scientific computing known for its ease of use, extensibility, and first-class support for differentiable programming. We currently support more models than any package available, including standard cubic (SRK, PR, PSRK, etc.), activity-coefficient (NRTL, UNIFAC, etc.), COSMO-based, and the venerable SAFT equations. The property-estimation methods supported are extensive, including bulk, VLE, LLE, VLLE and critical properties. With Clapeyron.jl, researchers and enthusiasts alike will be able to focus on the application and worry less about the implementation.