Fluid phase equilibria and interfacial tension from advanced equations of state
Abstract
In this presentation, the history of the association theory and models will be briefly mentioned, followed by the application of the two models, the Cubic Plus Association (CPA) and the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) equations of state (EOS), in the gas hydrate related systems.
The main purpose will be how the models can help in suggesting date measurements. It is a century long practice to apply the same model to the bulk phases and the interface to gain thermodynamic consistency.
The density gradient theory is a popular candidate of the framework for such a dream. It seems to be a theoretical sound and computational affordable approach. Firstly, how to use the density gradient theory to calculate the surface tension will be discussed in details, along with basic thermodynamic equations.
The main focus will be (1) the algorithms that we proposed, either to improve the efficiency and/or the robustness; (2) a strategy to avoid the numerical failure; (3) application to polar mixtures. Everyone is most welcome to send me special interests on these topics.