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Fixed links to ref 2.
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README.md

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# Pairwise interacting surface activity coefficient, reference implementation in Python
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[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.6962631.svg)](https://doi.org/10.5281/zenodo.6962631)
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[![DOI:10.1016/j.fluid.2022.113611](http://img.shields.io/badge/DOI-10.1016/j.fluid.2022.113611-B31B1B.svg)](https://doi.org/10.1016/j.fluid.2022.113611)
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[![DOI:10.1016/j.fluid.2024.114113](http://img.shields.io/badge/DOI-10.1016/j.fluid.2024.114113-B31B1B.svg)](https://doi.org/10.1016/j.fluid.2024.114113)
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This repository contains a reference implementation of pairwise interacting surface
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activity coefficient (SAC) equations.
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There are two accompanying papers showing the derivation of all equations used:
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- [Ref. 1 - Beyond activity coefficients with pairwise interacting surface (COSMO-type) models](https://doi.org/10.1016/j.fluid.2022.113611).
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- Ref. 2 - Unraveling Order and Entropy with Modern Quasi-Chemical Models (submitted for publication).
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- [Ref. 2 - Unraveling Order and Entropy with Modern Quasi-Chemical Models](https://doi.org/10.1016/j.fluid.2024.114113).
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All the relevant SAC equations are implemented in the [pysac.py module](./pysac.py)
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favoring readability over efficiency.
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The reader might be also interested in the following related projects:
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- [LVPP sigma profile database](https://github.com/lvpp/sigma)
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- [JCOSMO package](https://www.ufrgs.br/lvpp/2023/09/22/jcosmo-download)
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- [Benchmark COSMO-SAC implementation](https://github.com/usnistgov/COSMOSAC)
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- [openCOSMO-RS_cpp](https://github.com/TUHH-TVT/openCOSMO-RS_cpp)
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- [openCOSMO-RS_py](https://github.com/TUHH-TVT/openCOSMO-RS_py)

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