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

Walker, Pierre J. and Yew, Hon-Wa and Riedemann, Andrés (2022) Clapeyron.jl: An Extensible, Open-Source Fluid Thermodynamics Toolkit. Industrial & Engineering Chemistry Research, 61 (20). pp. 7130-7153. ISSN 0888-5885. doi:10.1021/acs.iecr.2c00326. https://resolver.caltech.edu/CaltechAUTHORS:20220520-231664000

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/acs.iecr.2c00326DOIArticle
https://arxiv.org/abs/2201.08927arXivDiscussion Paper
https://github.com/ypaul21/Clapeyron.jlRelated ItemClapeyron.jl
ORCID:
AuthorORCID
Walker, Pierre J.0000-0001-8628-6561
Alternate Title:Clapeyron.jl: An extensible, open-source fluid-thermodynamics toolkit
Additional Information:© 2022 American Chemical Society. Received: January 25, 2022; Revised: April 14, 2022; Accepted: April 15, 2022; Published: May 12, 2022. The authors would like to thank Ramesh Putalapattu, Alex Ames, Sakse Dalum, Luc Paoli, and Thomas Moore for contributing to the package. Very special thanks go to Dr. Andrew Haslam, who initially introduced P.J.W. and H.W.Y. to thermodynamics and has supported this endeavor since its infancy, providing vital feedback throughout, including the production of this manuscript. The notebooks used to generate all the figures in this article can be found in the Supporting Information and on the GitHub repository (https://github.com/ypaul21/Clapeyron.jl/examples). All figures in the manuscript were generated using version 0.3.6 of Clapeyron.jl. The authors declare no competing financial interest.
Subject Keywords:Activity coefficient, Equation of state, Reaction products, Thermodynamic modeling, Thermodynamics
Issue or Number:20
DOI:10.1021/acs.iecr.2c00326
Record Number:CaltechAUTHORS:20220520-231664000
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20220520-231664000
Official Citation:Clapeyron.jl: An Extensible, Open-Source Fluid Thermodynamics Toolkit. Pierre J. Walker, Hon-Wa Yew, and Andrés Riedemann. Industrial & Engineering Chemistry Research 2022 61 (20), 7130-7153; DOI: 10.1021/acs.iecr.2c00326
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:114852
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:24 May 2022 19:31
Last Modified:08 Jun 2022 18:05

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