September 15, 2011 |
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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 |
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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 Different options to be paid by the participant himself are on the campus available. |