Abstract
A deeper understanding of the molecular-level behavior of water is crucial for the design of more efficient and sustainable industrial processes that utilize water or aqueous solutions.
Since water exhibits unusual behavior and many anomalous properties that are not entirely understood, this study aims to use advanced thermodynamic models to predict the thermophysical properties of water as accurately as possible, including the anomalies.
For this purpose, the two-state (TS) theory can be implemented through the SAFT framework, as most of the traditional approaches fail to capture the anomalous properties.
This study is based on incorporating the TS theory into the SAFT-VR Mie equation of state (SAFT-VR Mie-TS), as PC-SAFT-TS was shown by Novak et al. (2024, 2025) to capture several anomalies.
Before implementing the TS theory with SAFT-VR Mie, this study analyzes the ability of the original SAFT-VR Mie to represent the thermophysical properties of pure water.
The analysis includes an accuracy investigation through Lennard-Jones and Mie association kernels of SAFT-VR Mie, using the original parameters and re-optimized parameters obtained from different objective functions.
Based on this analysis, the strengths and weaknesses of the SAFT-VR Mie model will be presented. Furthermore, how and why the TS theory should be implemented will be discussed.