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jaclark5 authored Sep 27, 2023
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Expand Up @@ -16,7 +16,7 @@ The first facet is a means to evaluate implicit equations of state (EOS), such a

The second facet is parameterization of equations of state (EOS), some of which are useful for coarse-grained (CG) simulations. The SAFT-𝛾-Mie formalism is an attractive source of simulation parameters as it offers a means to directly link the intermolecular potential with thermodynamic properties. This application has the ability to fit EOS parameters to experimental thermodynamic data in a top down approach for self and cross interaction parameters.

In another work nearing publication, we present a method of predicting cross-interaction parameters for SAFT-𝛾-Mie from multipole moments derived from DFT calculations. This method is easily implemented in using the package, [MAPSCI](https://github.com/jaclark5/mapsci) as a plug-in. It should be noted that additional, iterative fine tuning in a simulation parameters may be desired, but previous works have found close agreement between simulation parameters and those fit to the EOS.
In another [published work](doi.org/10.1021/acs.jpcb.1c00851), we present a method of predicting cross-interaction parameters for SAFT-𝛾-Mie from multipole moments derived from DFT calculations. This method is easily implemented in using the package, [MAPSCI](https://github.com/jaclark5/mapsci) as a plug-in. It should be noted that additional, iterative fine tuning in a simulation parameters may be desired, but previous works have found close agreement between simulation parameters and those fit to the EOS.

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