SPP 1155:  Molecular Modelling in Chemical Process Engineering

• Subject Area: Thermal Engineering/Process Engineering
• Term: from 2003 to 2009
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5471962

Up to now, predominantly phenomenological approaches are in use for modelling in chemical process engineering, whose potentialities meanwhile are fathomed out in many fields of applications. Contrary, molecular approaches offer new possibilities in chemical engineering whose potential has not been exploited yet. In order to penetrate chemical engineering practice primarily better quantitative models of intermolecular interactions and more efficient simulation algorithms have to be developed, which meet technological demands with a reasonable effort. The present Priority Programme persues these goals by projects in fields of research where conventional approaches fail or provide only dissatisfying results.Key aspects of activity will be:-- predictive thermophysical data;-- processes in metastable phases;-- processes at fluid-solid boundary layers;-- processes in porous media;-- membrane processes and materials.Cross linking of the priority fields of research is given by the subjects "Quantitative Models of Intermolecular Interactions" and "Engineering Design Equations from Molecular Considerations". To achieve the aims of the Priority Programme, a close interdisciplinary cooperation of engineers and application oriented scientists, especially from chemistry, exists.

• DFG Programme: Priority Programmes
• International Connection: Austria, Bulgaria, Netherlands, USA

Projects

• Adsorption from aqueous solutions (Applicant Wendland, Martin )
• Adsorption von Molekülen an strukturierten Fluid-Feststoff-Grenzflächen (Applicants Emmerich, Heike ;  Gemming, Sibylle )
• Aktivitätskoeffizienten komplexer Moleküle aus molekularer Simulation (Applicant Sadowski, Gabriele )
• Beschreibung des Einflusses von Verzweigungen auf thermodynamische Stoffdaten mittels COSMO-RS und Molekularsimulation (Applicant Arlt, Wolfgang )
• Characterisation of adsorption on heterogeneous surfaces (Applicant Peukert, Wolfgang )
• Computersimulation und analytische Untersuchungen zum Einfluss der Kristallgrenze auf den Austausch von Gastmolekülen zwischen Zeolith-Nanokristallen und der Umgebung (Applicant Fritzsche, Siegfried )
• Development of approaches for the simulation of slow multicomponent diffusion of technically relevant molecules in microporous solids - zeolith and carbon nanotubes as an example. (Applicants Keil, Frerich ;  Smit, Berend )
• Development of the COSMO-Approach and improvment of the registration of polar interactions in the COSMO-RS model (Applicant Gmehling, Jürgen )
• Entwicklung molekularer Stoffmodelle realer Stoffe für Anwendungen in der Verfahrenstechnik (Applicant Hasse, Hans )
• Entwicklung von Multiskalenmethoden für die Simulation von Polymer/Flüssig-Feststoff-Hybridgrenzflächen (Applicant Frauenheim, Thomas )
• Entwickung von Methoden zur Simulation von langsamer Multikomponenten-Diffusion technisch relevanter Moleküle in mikroporösen Festkörpern - Zeolithe und Kohlenstoff-Nanoröhrchen als Beispiel (Applicant Smit, Berend )
• Kinetics and modelling of interface reactions (Applicant Bockhorn, Henning )
• Koordinatorfonds für das Schwerpunktprogramm "Molekulare Modellierung und Simulation in der Verfahrenstechnik" (Applicant Hasse, Hans )
• Liquid-vapour and liquid-liquid coexistence curves of fluids in porous materials by molecular simulation methods (Applicant Geiger, Alfons )
• Modeling of Sorption and Reactivity of Hydrocarbons on Zeolites Containing Extra-Framework Metal Species (Applicants Rösch, Notker ;  Vayssilov, Georgi Nikolov )
• Modellierung der Sorption und Reaktivität von Kohlenwasserstoffen in Zeolithen mit Methallspezies außerhalb von Gitterpositionen (Applicant Vayssilov, Georgi Nikolov )
• Modelling of multipolar substances (Applicant Sadowski, Gabriele )
• Molecular dynamics investigation of the condensation kinetics of molecular fluids (Applicant Deiters, Ulrich K. )
• Molekulare Simulation der Löslichkeit von Gasen in reinen ionischen Fluiden und in Lösungsmittelgemischen (Applicant Maurer, Gerd )
• Molekulare Simulation der Wechselwirkung von Diffusion und Reaktion in porösen Medien (Applicant Keil, Frerich )
• Molekulare Simulationen zur Aufklärung der Diskrepanzen zwischen mikroskopischen und makroskopischen Messungen der Diffusionskoeffizienen in porösen Medien (Applicant Keil, Frerich )
• Predicting Crystal Growth using Molecular Modelling - Considering the Driving Force (Applicant Ulrich, Joachim )
• Störungstheoretische Zustandsgleichungen für stark polare und nicht-kugelförmige Moleküle (Applicants Leonhard, Kai ;  Vrabec, Jadran )
• Thermal conductivity of polymer materials by non-equilibrium molecular dynamics simulations (Applicant Müller-Plathe, Florian )
• Thermische Zustandsgleichung auf der Grundlage quantenchemischer Kraftfeldberechnungen (Applicant Lucas, Klaus )
• Transition structures and rate constants for elementary reaction steps in zeolites (Applicant Sauer, Joachim )
• Transport in Porous Media - Simulations of Diffusion in Heterogeneous, Rough Nanoporous Materials (Applicant Coppens, Marc-Olivier )
• Transportoptimierte Reaktionen in Single-File Netzwerken (Applicant Schütz, Gunter Markus )
• Virtual reality enviroment to display and interact with molecular simulations (Applicant Lang, Ulrich )

• Spokesperson: Professor Dr. Frerich Keil
• Deputy: Professor Dr.-Ing. Hans Hasse