Former group members

Prof. Dr. Zhong-Yuan Lu

lzy <llhx@mail.jlu.edu.cn>

Institute of Theoretical Chemistry, Jilin University, 130023 Changchun, China

Prof. Dr. Gyula Dömötör

domotor@chem.u-szeged.hu

Department of Chemistry, University of Szeged, H-6701 Szeged, POB 105

Dr. Hendrik Kabrede

-

Max-Planck-Institut für Kohlenforschung, 45470 Mülheim an der Ruhr

Zhong-Yuan Lu studied Chemistry at the Department of Chemistry, Jilin University (P. R. China). In 1999 he received his Ph. D. with a thesis entitled "Theoretical investigations on phase transitions and phase separation in several special polymer systems". Since fall of 1999 til 2003 he was a postdoc in this group.

Research project

The swelling of polymer networks is of considerable interest both theoretically as well as in technical applications. This project focusses on the pressure and temperature dependance of the swelling of model networks using Molecular Dynamics/Widom test particle hybrid simulations. We investigate the solvent uptakes of the model network under super-/sub-critical solvent conditions. The results are compared to the predictions of a modified Flory-Huggins theory and known experiments.

"Computer simulation of polymer networks"

The picture shows a model network in the dry and in the swollen state.

Prof. Dömötör was interested in theoretical and quantum chemistry. Thus far his research has included the design and analysis of algorithms and quantum mechanical methods, the investigation of transition metal complexes and organometalic compounds, and the investigation of potential surfaces and reaction paths in simple chemical systems. In addition, he was interested in graph theory (Wiener-index and Szeged-index). During the last years he also has worked on the extension and application of the Dynamically Defined Reaction Path method. Mr. dömötör is now an emeritus professor.

Research project

During his stay in the group of Prof. Hentschke he modeled various aspects of polymer-metal interfaces in the context of a BMBF joint project involving partners at other universities and institutes as well as in industry.

Computer simulation of equilibrium swelling for an epoxy-raisin model network in contact with water (in german)

Dr. Hendrik Kabrede studied physics at the Westfälische-Wilhelms-Universität Münster and at the Universität Fridericiana Karlsruhe. He obtained his Diplom with a thesis on "Temporal and Spatial Distribution of Minority Carriers in Semiconductors Generated by Modulated Inhomogeneous Illumination" in 1999. His PhD thesis work has focussed on global energy minimization of atomic and molecular clusters via genetic algorithms. In addition he has studied spinodal decomposition in large Lennard-Jones systems using parallel molecular dynamics algorithms implemented on the Alice cluster.

The picture shows the result of the genetic algorithm applied to Lennard-Jones 40 atoms.

Peter Bernhard Lenz studied chemistry at the University of Kaiserslautern. He graduated in 1998 with a Diplom-thesis entitled "Berechnung von Schwingungszuständen des Li_3". In June 1999 he became a member of this group. His thesis work deals with molecular dynamics simulations of reversibly self-assembling systems.

Current research project:

Reversibly assembling systems in this case are aqueous solutions of amphiphilic molecules. The aggregates formed by these monomers my exhibit complex liquid crystalline phase behaviour. Ths project uses molecular dynamics computer simulations to study the phase diagram of so called "living polymers".

The picture shows orientational ordering in a model reversibly assembling system consisting of red monomers and green solvent particles.

Jörg Bartke studied physics in Osnabrück. He obtained his Diplom with a thesis entitled "About the Theory of Pseudobosons" with the objective to describe the phenomenon of the pseudobosons with an exactly solvable model of interacting bosons. Since January 2004 he is a member of Prof. Dr. Hentschke's group working on computersimulations of dipolar fluids. In spring 2008 he made his PhD thesis.
Video : chain formation in a fluid of Stockmayer particles

Video: Formation of ferroelectric order in a liquid of Stockmayer particles