Molecular detail in fluid simulations: Density Functional Theory within component and momentum balances
(A01)
Subject Area
Technical Thermodynamics
Term
since 2018
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 327154368
This project focuses on a molecular-scale resolution of fluid-pore systems. By applying the Density Functional Theory (DFT) formalism with component and momentum balance equations, can bring molecular detail and predictive power to continuum mechanical models. Interfacial properties of mixtures, such as interfacial tension, contact angle, and adsorption behaviour are then a result of the balance equations without empirical parameters or other sub-models. The objective of this project is thus to build a model suitable for mixtures with strong predictive capabilities for interfacial properties and for dynamic properties, such as shear viscosity using the entropy scaling approach.
DFG Programme
Collaborative Research Centres
