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.
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.Attached Files
Submitted - 2201.08927.pdf
Supplemental Material - ie2c00326_si_001.zip
Files
Name | Size | Download all |
---|---|---|
md5:e30541756876c39351aca894da6dd44a
|
1.3 MB | Preview Download |
md5:d5f36775cc3f0304bd8722ff47d9907b
|
1.3 MB | Preview Download |
Additional details
- Alternative title
- Clapeyron.jl: An extensible, open-source fluid-thermodynamics toolkit
- Eprint ID
- 114852
- DOI
- 10.1021/acs.iecr.2c00326
- Resolver ID
- CaltechAUTHORS:20220520-231664000
- Created
-
2022-05-24Created from EPrint's datestamp field
- Updated
-
2022-06-08Created from EPrint's last_modified field