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

21 Jan 2022  ·  Pierre J. Walker, Hon-Wa Yew, Andrés Riedemann ·

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.

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Computational Physics Chemical Physics