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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.
@@ -62,6 +63,7 @@ Another option is simply to open the project directory with [Visual Studio Code]
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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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