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
• Subproject of: SFB 1313: Interface-Driven Multi-Field Processes in Porous Media - Flow, Transport and Deformation -
• Applicant Institution: Universität Stuttgart
• Project Head: Professor Dr.-Ing. Joachim Groß