A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems
I. Tischler, F. Weik, R. Kaufmann M. Kuron, R. Weeber and Ch. Holm J. Comput. Sci. 2022, 63, 101770.
Collaborative Research Center 1333
Molecular Heterogeneous Catalysis in Confined Geometries
We will investigate the role of structural, conformational details, as well as the dynamics and transport properties of the starting material (reactants) and products with immobilized catalysts within confined nanometer-sized geometries. From bottom-up we will study intermolecular interactions within the density-functional-theory approach. At larger scales we will quantify the transport of reactants and products in and out of confined spaces during the catalysis with a reactive or hybrid particle/lattice Boltzmann algorithm.
I. Tischler, F. Weik, R. Kaufmann M. Kuron, R. Weeber and Ch. Holm J. Comput. Sci. 2022, 63, 101770.
P. Atanasova, M. Dou, S. R. Kousik, J. Bill and M. Fyta RSC Adv. 2021, 11, 5466-5478.