Obiettivo
The MesoDyn project bridges the gap between micro- and macroscale modelling by the development of a new class of models and software modules for the mesoscale chemical engineering of complex industrial polymer liquids. The basic process to be modelled is the (micro) phase separation dynamics of a complex polymer liquid, including the influence of boundary conditions, hydrodynamic interactions and reactio-diffusion-phenmomena.
Functionalities will include methods for geometry constraints, fluctuating convection and deterministic sheering currents, compressibility modelling, reaction-diffusion modelling, electrostatics for systems at higher ionic strengths, parameterisation tools as well a graphic user interface and appropriate analysis tools.
The GUI tools will be implemented into the molecular modelling software package Cerius2 of Molecular Simulations Inc. Results will be validated on industrial physical systems of the end users of MesoDyn, i.e. by BASF, Norsk Hydro and Shell Chemicals, covering the most important material classes in which mesoscale morphology has a high impact on the final product properties.
Campo scientifico
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Data not availableMeccanismo di finanziamento
CSC - Cost-sharing contractsCoordinatore
67056 Ludwigshafen
Germania