Clapeyron.jl: An Extensible, Open-Source Fluid Thermodynamics Toolkit

Abstract

Thermodynamic models are often vital when characterizing 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 using 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.