Molecular Modeling of Thermophysical Properties - Science meets Engineering

Lecture Programme

 

 September 15, 2011

 11:30 LUNCH
Different options to be paid by the participant himself are on the campus available.
 12:00 Registration open
 13:00 Welcome and Introduction
H. Hasse, TU Kaiserslautern/D
G. Sadowski, TU Dortmund/D
 Chair: H. Hasse, TU Kaiserslautern/D
 13:10 Plenary Lecture
The well-tempered ensemble
M. Parinello, ETH Zürich/CH
 13:50 The process of capillary condensation in a mesopore
H. Morgner, Leipzig University/D
 14:20 Molecular simulation of transport properties, entrance and confinement effects for real fluids in nanofiltration membranes
M. Horsch, TU Kaiserslautern/D; H. Frentrup, Imperial College, London/UK; S. Becker, TU Kaiserslautern/D; M. Heitzig, Universität Stuttgart/D; C. Avendaño Jiménez, E.A. Müller, Imperial College, London/UK; J. Vrabec, Universität Paderborn/D; H. Hasse, TU Kaiserslautern/D
 14:50 Coffee Break
 Chair: C. Holm, University of Stuttgart/D
 15:20 Plenary Lecture
Nano tools for macro problems: multiscale molecular modeling of polymer nanocomposites
M. Fermeglia, Universita di Trieste/I
 16:00 The influence of amino acids on the activity coefficient and structure of water
S. Hempel, G. Sadowski, TU Dortmund/D
 16:30 Plenary Lecture
Development and application of dispersion corrected density functionals
S. Grimme, University of Münster/D
 17:10 Van der Waals-DFT (vdW-DF) investigations of local interfacial interactions between amorphous SiO2 and supported graphene
F. Keil, A.N. Rudenko, TU Hamburg-Harburg/D
 17:40 End of the Lecture Programme
 19:00 -
23:00
Get Together and Dinner at the Restaurant
"Hövels Hausbrauerei"
   

 September 16, 2011

 Chair: G. Sadowski, TU Dortmund/D
 09:00 Plenary Lecture
Molecular simulations of phase equilibrium properties supported by analytic fluid theories
J. Groß, University of Stuttgart/D
 09:40 Combination of molecular dynamic simulations with COSMO-RS: prediction of the partition behavior of different solutes in micelle/water and liposome/water  systems
S. Storm, T. Ingram, S. Jakobtorweihen, I. Smirnova, Hamburg University of
Technology/D
 10:10 Quantum chemistry beyond gas phase reactivity: prediction of thermodynamics and kinetics for condensed phase reactions
P. Deglmann, BASF SE, Ludwigshafen/D
 10:40 Coffee Break
 Chair: F. Müller-Plathe, TU Darmstadt/D
 11:10 Plenary Lecture
Molecular simulation of phase equilibria and selfassembly: progress and challenges
A. Panagiotopoulos, Princeton University, NJ/USA
 11:50 Reactive molecular dynamics simulations of polymerization
K. Farah, F. Müller-Plathe, M.C. Böhm, TU Darmstadt/D
 12:20 From the inhomogeneous electron gas to classical force fields: multiscale modelling of molecular ionic liquids
F. Dommert, Stuttgart University/D; K. Wendler, Max-Planck-Institute for Polymer
Research, Mainz/D; R. Berger, TU Darmstadt/D; L. Delle Site, Max-Planck-Institute for Polymer Research, Mainz/D; C. Holm, Stuttgart University/D
 12:50 Plenary Lecture
Mesoscopic simulations of electroosmotic flow and electrophoresis in microfluidics
F. Schmid, University of Mainz/D
 13:30 Closing Remarks
  LUNCH
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