Topics:

Molecular modelling

ab-initio calculations of monomer units by application of the software package GAMESS

Building of linear, hyperbranched and dendritic polymer structures (see below)

Modelling of molecular crystal structurs as a qualified starting point for RIETVELD Refinement calculations

RIETVELD Refinement of X-ray powder diffractograms my means of software package BGMN, which includes an own interpreter for a chain model and a force field model (examples are given below: structure investigations of cyclo-tris(2,6-pyridyl) formamidine or high aromatic side chain modified polyesters)

Theoretical aspects of the phase separation and morphology of multi phase block copolymer systems

Calculation of interaction parameters

Calculation of phase diagrams by means of mean field approach with respect to the block wise adjustable semiflexibility and/or polydispersity

Cooperations:

Internal:
Dr. Doris Pospiech
Dr. Dietmar Appelhans
Dr. Dieter Jehnichen
Dr. Albena Lederer
Dr. Christoph Kunert
Dr. Antje Gottwald (†)
and many others ...

External:
Dr. Jörg Bergmann (Ludwig-Renn-Allee 14, 01217 Dresden)
Dr. Marco Drache, TU Clausthal
Prof. Dr. Roland Netz, Ludwig Maximilian Universität München
SEIFERT-FPM GmbH, Am St. Niclas Schacht 13, Freiberg, Germany
DESY Hasylab
TU Dresden, Zentrum für Information und Hochleistungsrechnen

Mean tools:

Molecular modelling, structure investigations and phase separation calculations are performed at a PC cluster (4 double processor PCs and 1 single processor PC) with Linux as operating system including an actual system kernel, where the jobs distributions are performed by means of the OpenPBS batch system. Different software for development and installation of own and foreign software packages (public domain) are available for compilation, testing and application:

The C programming language strictly applying the ISO 9899-1990 standard
MPICH as a powerfull tool for developing parallelized software
make, gnuplot, Latex, povray, further different shell script languages and tools from the pool of the current Linux distribution

where stability and velocity are playing an important role to me, more than functionality.