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- W2912505522 abstract "Aromaticity is an important property of many petroleum derived streams. Traditional thermodynamics tools (e.g., cubic equations of state) do not provide any special treatment to these aromatic hydrocarbons. A feature which discriminates aromatics from paraffins is that aromatic rings exhibit anisotropic π-π interactions. Accounting for this key difference between aromatic and non-aromatic hydrocarbons in an equation of state will allow for a level of predictability which is not possible with our current tools. By mapping the anisotropy of π-π attractions onto a dipolar free energy, we develop a simple and powerful treatment of aromatic hydrocarbons within the PC-SAFT equation state. We demonstrate that this approach provides a substantial increase in performance over the standard non-polar treatment of aromatic molecules. The methodology developed is used to develop a generalized hydrocarbon model in instalment II of this series." @default.
- W2912505522 created "2019-02-21" @default.
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- W2912505522 date "2019-06-01" @default.
- W2912505522 modified "2023-10-18" @default.
- W2912505522 title "A PC-SAFT model for hydrocarbons I: Mapping aromatic π-π interactions onto a dipolar free energy" @default.
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- W2912505522 doi "https://doi.org/10.1016/j.fluid.2019.02.013" @default.
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