Adsorption from aqueous solutions (Phase 3)
- Boden und Landökosysteme
- Wasser - Atmosphäre - Umwelt
- Nachwachsende Rohstoffe und neue Technologien
- Lebensmittel, Ernährung, Gesundheit
- Biotechnologie
- Forschungscluster "Bioindustrielle Technologien"
- Forschungscluster "Lebensmittel"
- Forschungscluster "Nanobiotechnologien"
- Forschungscluster "Nachhaltigkeit"
Abstract
The aim is the calculation of adsorption from dilute aqueous solutions by molecular simulations. The key quantity is the the Potential of Mean Force (PMF), which is deteremined by us for the first time for the case of adsorption by integration of the Mean Force (MF). It has been shown already in Phase 2 that the MF method allows the calculation of adsorption for the case of completely miscible components (ethane from methane) as well as the adsorption from oversaturated solutions with low miscibility (benzene from water). In Phase 3, first new methods for more accurate calculations of the mean force shall be explored (Jarzynski-method, coupling with density functional theory). With these methods further systems shall be described quantitatively. Finally, the results shall be used for the development of engineering modells.
Publications
The mean force method: interfacial properties and phase equilibria
Autoren: S. Leroch, M. Wendland, J. Fischer Jahr: 2009
Conference & Workshop proceedings, paper, abstract
external links and characteristics of the publication:
Project staff
Martin Wendland
ao.Univ.Prof. Dipl.-Ing.Dr. Martin Wendland
martin.wendland@boku.ac.at
Tel: +43 1 47654-89352
Project Leader
01.09.2007 - 30.11.2009
Johann Fischer
em.o.Univ.Prof. Dr. Johann Fischer
johann.fischer@boku.ac.at
Sub Projectleader
01.09.2007 - 30.11.2009
BOKU partners
External partners
Institute of Physical Chemistry, Prague Institute of Chemical Technology
Dr. Jiri Kolafa
partner
University of Stuttgart, Institute for Technical Thermodynamics and Thermal Separation Processes
Prof. Dr.-Ing. Hans Hasse
partner