Fluids at Interfaces.

Institute of Chemical and Energy Engineering

01.10.1994 - 30.09.2008

Research project (§ 26 & § 27)

Program none

Funder BOKU Self-Financing

Competencies

Abstract

Actual topic is the understanding of chromatographic separation of biomolecules out of aqueous solutions. The problem is to find the most probable configuration of the adsorbed molecule which is determined by the minimum in the Helmholtz energy. This is calculated by a method recently developed by our group.The essential point is the calculation of the mean force on the fixed biomolecule and subsequent integration to the potential of mean force.

Publications

Molecular Dynamics Simulation of the Liquid-Vapour Interface:Binary Mixtures of Lennard-Jones Fluids.

Autoren: Mecke, M., Winkelmann, J., Fischer, J. Jahr: 1999

Journal articles

external links and characteristics of the publication:

link.aip.org
Change of Free Energy during Adsorption of a Molecule

Autoren: Billes, W., Bazant-Hegemark, F., Mecke, M., Wendland, M., Fischer, J. Jahr: 2003

Journal articles

external links and characteristics of the publication:

www.boku.ac.at
www.boku.ac.at
Molecular Simulation of the Adsorption of a Molecule out of Dilute Solutions

Autoren: Billes, W., Tscheliessnig, R., Bazant-Hegemark, F., Wendland, M., Fischer, J. Jahr: 2004

Conference & Workshop proceedings, paper, abstract

external links and characteristics of the publication:

www.boku.ac.at
The role of fluid wall association on adsorption of chain molecules at functionalized surfaces: a density functional approach.

Autoren: Tscheliessnig, R; Billes, W; Fischer, J; Sokołowski, S; Pizio, O; Jahr: 2006

Journal articles

external links and characteristics of the publication:

dx.doi.org
Neue Methoden zur molekularen Simulation von Adsorption und Proteinstrukturen

Autoren: Billes, W. Jahr: 2007

Doctoral Thesis

external links and characteristics of the publication:
Molecular dynamics simulation of the liquid-vapor interface: The Lennard-Jones fluid.

Autoren: Mecke, M., Winkelmann, J., Fischer, J. Jahr: 1997

Journal articles

external links and characteristics of the publication:

link.aip.org
Molecular dynamics simulation of the liquid-vapor interface of dipolar fluids under different electrostatic boundary conditions.

Autoren: Mecke, M., Fischer, J., Winkelmann, J. Jahr: 2001

Journal articles

external links and characteristics of the publication:

link.aip.org
Velocity distribution of water molecule in pores under microwave electric field.

Autoren: Lishchuk, S.V., Fischer, J. Jahr: 2001

Journal articles

external links and characteristics of the publication:

dx.doi.org
Molekulardynamische Simulationen in der Bioverfahrenstechnik

Autoren: Billes, W. Jahr: 2003

Master / Diploma Thesis

external links and characteristics of the publication:

homepage.boku.ac.at
Molecular Simulation of the Adsorption of Molecules out of Dilute Solutions

Autoren: Billes, W., Tscheliessnig, R., Bazant-Hegemark, F., Wendland, M., Fischer, J. Jahr: 2004

Conference & Workshop proceedings, paper, abstract

external links and characteristics of the publication:

www.boku.ac.at
Änderung der Freien Energie bei der Adsorption eines Moleküls

Autoren: Billes, W., Mecke, M., Wendland M., Fischer, J. Jahr: 2003

Conference & Workshop proceedings, paper, abstract

external links and characteristics of the publication:

www.boku.ac.at
Molekulare Simulation der Adsorption aus verdünnten Lösungen

Autoren: Tscheliessnig, R., Billes, W., Kolafa. J., Wendland, M., Fischer, J. Jahr: 2004

Conference & Workshop proceedings, paper, abstract

external links and characteristics of the publication:

www.boku.ac.at
Molecular simulation of adsorption from dilute solutions.

Autoren: Billes, W; Tscheliessnig, R; Fischer, J; Jahr: 2005

Journal articles

external links and characteristics of the publication:

www.actabp.pl
Molecular simulation of the adsorption of molecules from dilute solutions

Autoren: Billes, W., Tscheliessnig, R., Fischer, J. Jahr: 2005

Conference & Workshop proceedings, paper, abstract

external links and characteristics of the publication:

www.boku.ac.at
Adsorption isotherms for dilute solutions via the Mean Force method

Autoren: Billes, W., Tscheliessnig, R., Sobczak, L., Wendland, M., Fischer, J., Kolafa, J. Jahr: 2007

Journal articles

external links and characteristics of the publication:

www.informaworld.com