Molecular Modeling of Thermophysical Properties - Science meets Engineering

15 - 16 September 2011 TU Dortmund

More information:  Lecture Programme 


Molecular modeling and simulation provide insight in the properties of condensed matter also in cases where complex molecules or mixtures are of interest. Moreover, quantitative results are obtained which can be used in engineering for developing new processes and products. Methods on different levels are used, ranging from ab initio quantum chemistry over molecular modeling and simulation with classical force fields to particle-based coarse grained approaches. Bridging these different scales is often the key to yielding the desired results on physico-chemical properties of condensed matter

In order to turn that insight in into innovation co-operation between natural science and engineering is needed. The aim of the present Bunsen Meeting is therefore to strengthen the link between natural science and engineering in the field of molecular modeling and simulation of condensed matter. The focus will be on methods for predicting physico-chemical properties of industrial relevance. Special attention will be given to advances in the methods in the field both from the natural scientists and the engineer's perspective and to creating opportunities for a symbiosis.

Available now! Programme as pdf. download!

Scientific Committee

• Hans Hasse, TU Kaiserslautern
• Christian Holm, University Stuttgart
• Barbara Kirchner, University of Leipzig
• Florian Müller-Plathe, TU Darmstadt
• Gabriele Sadowski, TU Dortmund
• Jadran Vrabec, University Paderborn


 Conference Topics

• Quantum chemical methods
• MD/MC simulation methods and tools
• Particle-based coarse grained modeling and simulation
• Molecular modeling and simulation of complex molecules and mixtures
• Scale-bridging simulations
• Codes and cyber-infrastructure
• Electrolyte solutions and ionic liquids
• Complex molecules and mixtures
• Polymers
• Fluid structure and properties


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