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se-schmitt authored Apr 16, 2024
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This is an implementation of the entropy scaling framework introduced in

[S. Schmitt, H. Hasse, S. Stephan, **Entropy Scaling Framework for Transport Properties using Molecular-based Equations of State**, *Journal of Molecular Liquids* 395 (2024) 123811.](https://doi.org/10.1016/j.molliq.2023.123811)
[S. Schmitt, H. Hasse, S. Stephan, **Entropy Scaling Framework for Transport Properties using Molecular-based Equations of State**, *Journal of Molecular Liquids* 395 (2024) 123811.](https://doi.org/10.1016/j.molliq.2023.123811) [[engrxiv]](https://doi.org/10.31224/3456)

which enables modelling transport properties (viscosity, thermal conductivity, selff-diffusion coefficient) based on equations of state (EOS).

## Installation

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- thermal conductivity $\lambda$ in ${\rm W / (m K)}$
- self-diffusion coefficient $D$ in ${\rm m^2/s}$
- `prop::String`: property string, either `vis` for viscosity, `tcn` for thermal conductivity, or `D` for self-diffusion coefficient
- `sfun::Function`: function to calculate the entropy $s$ in ${\rm J / (K mol)}$ of the form `sfun(T,ϱ,x)` (vectorized)
- `sfun::Function`: function to calculate the configurational entropy $ s $ in ${\rm J / (K mol)}$ of the form `sfun(T,ϱ,x)` (vectorized)
- `Bfun::Function`: function to calculate the 2nd virial coefficient $B$ in ${\rm m^3 / mol}$ of the form `Bfun(T)` (vectorized)
- `dBdTfun::Function`: function to calculate the temperature derivative of the 2nd virial coefficient ${\rm d} B / {\rm d} T$ in ${\rm m^3/(mol K)}$ of the form `dBdTfun(T)` (vectorized)
- `Tc::Float64`: critical temperature $T_{\rm c}$ in ${\rm K}$
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**Output**:
- `Y`: calculated transport property $Y$ vector, can be
- viscosity $\eta$ in ${\rm Pa\,s}$
- viscosity $\eta$ in ${\rm Pa \cdot s}$
- thermal conductivity $\lambda$ in ${\rm W/ (m K)}$
- self-diffusion coefficient $D$ in ${\rm m^2/s}$

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doi={10.1016/j.molliq.2023.123811},
url={https://doi.org/10.1016/j.molliq.2023.123811}
}
```
```

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