Project C05

Atomistic Simulations and Fluid Theory

  • Project leader(s)
Prof. Dr.-Ing. Joachim Groß
Prof. Dr.-Ing. Joachim Groß
University of Stuttgart
Prof. Dr.-Ing. Niels Hansen
Prof. Dr.-Ing. Niels Hansen
University of Stuttgart
  • Summary
  • Publications

Classical force field all-atom molecular simulations are applied to determine the multicomponent phase behavior and transport properties in mesoporous confined geometries. Special attention will be given to silica materials. Once established the pore models allow for a systematic investigation of the effect of pore size, shape, polarity of functional groups, type of solvent, temperature and pressure on the environment around catalytically active sites. From the simulations scale-bridging properties are extracted that are used to parametrize classical (molecular) density functional theory approaches and coarse-graining models.

Research Questions

  • How do pore diameter and pore surface influence diffusion and density profiles of solvent, reactants and products?
  • How does pore geometry affect mass transport and molecular distribution?
  • Can the solvent be tuned to optimize catalytical reactivity and selectivity?
  • What are the most essential parameters in a multiscale modelling approach?